lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O
InChIKey: AUNMHWAGSWQKHU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): C[C@H]1CC(=O)NN=C1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: CSSVMZXGVYOUCF-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 341.46, ALogP 2.94, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCC(C2)N1
InChIKey: LKNYHWXHAONTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 352.46, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)ccc31)C1CCC(C2)N1
InChIKey: WSRBKUJVSSSBNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.46, ALogP 4.38, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(F)ccc3c2)[C@H]1C(=O)O
InChIKey: NMMLGUQOAAMDIH-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 346.31, ALogP 0.93, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)ccc3c2)[C@H]1C(=O)O
InChIKey: SIRMMAWSCSENGB-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.22, ALogP 1.55, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)ccc3c2)[C@H]1C(=O)O
InChIKey: ZTLAEJCVKCGGDN-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.22, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(-c4ccccc4)ccc3c2)[C@H]1C(=O)O
InChIKey: WMGWFXOUJQIMSL-VQTJNVASSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.42, ALogP 2.46, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)CCc2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: NBUCTWIXCOYPEG-DLBZAZTESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.38, ALogP 1.11, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)ccc2c1
InChIKey: GOFFUPQTVAPLMS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.33, ALogP 0.49, HBA 5, HBD 4, PSA 144.24, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(/N=N/c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: OWLCQDZNALVPKV-BQLLGCRXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 99300 nM (pChEMBL 4)
Descriptors: MW 382.38, ALogP 2.05, HBA 6, HBD 3, PSA 131.66, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(CCc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: INAKTDQXBPZAQJ-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 1.42, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Cl)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: IZUWZAUWGBOBHK-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 412.83, ALogP 2.6, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: HUVFBBHRFWAJAA-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc4ccccc4cc3c2)[C@H]1C(=O)O
InChIKey: HFLLLNMKIQKDKS-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: IWWXIZOMXGOTPP-MSOLQXFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-His6-tagged terbium-labelled ERalpha ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitment of fluorescein-labelled SRC3 after 1 hr by TR-FRET assay
Measurement: EC50 = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2)C1CCCCC1
InChIKey: GBQXNBCXOOCMBG-GILAWRQCSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at GST-tagged BIR3 domain of cIAP1 using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.66, ALogP 2.87, HBA 4, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CCCc1nc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)c[nH]1
InChIKey: MTFZNQTVWIMRLD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 50% plasma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 590.49, ALogP 6.56, HBA 6, HBD 3, PSA 130.61, QED 0.18
Compound (SMILES): CCCc1cc(-c2ccc(Oc3ccc(CC(=O)O)cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1
InChIKey: QJTJQXIBBHMOBJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in HEK293 cells by scintillation counting in presence of 50% plasma
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 590.49, ALogP 6.56, HBA 6, HBD 3, PSA 130.61, QED 0.18
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ncc3c2)ccn1
InChIKey: ZIIWAOIJFYNZSN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OKAPTEQUUMALED-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-453 by HTRF assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 546.97, ALogP 6.66, HBA 5, HBD 1, PSA 73.46, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4cc(Cl)ccc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: CFNFKPVONGQJGI-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-453 by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1nc2ccccc2s1
InChIKey: SJEXSMOVRPPLBZ-VXMMSVGHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: XWVDODMZYGXNEU-SXGWCWSVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S-butyrylthiocholine chloride substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12
InChIKey: AJTBUWMKUOLMNM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-ITGUQSILSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 298.54 nM (pChEMBL 6.53000020980835)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1
InChIKey: TVJLRPRXHKJIFM-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-453 by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-453 by HTRF assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: MHWFCZPGHYGQMR-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-453 by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: VCGPMOWAJJLSHO-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-453 by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.91, ALogP 4.13, HBA 9, HBD 1, PSA 117.59, QED 0.37
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: MCZWBSFGGNTCLH-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of radiolabeled spiperone from dopamine D2 receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): C[C@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-HNNXBMFYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in human HEK293 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-OAHLLOKOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in human HEK293 cells
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1C(=O)O
InChIKey: NUVPQYAINAPNNB-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in human HEK293 cells
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 334.42, ALogP 3.24, HBA 2, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@@H]1CO
InChIKey: YGTOBHZRTULFTF-QGZVFWFLSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in human HEK293 cells
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@H]1CO
InChIKey: YGTOBHZRTULFTF-KRWDZBQOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in human HEK293 cells
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): Cl.O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: KJCZEQDDQOXQPA-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 333.38, ALogP 2.5, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: AMVHLZHQGUPEPO-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 373.47, ALogP 3.14, HBA 5, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: YNQPROHMYGZTJZ-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 351.37, ALogP 2.64, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccccc2c1
InChIKey: JLSXIJHDKCHJSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from rat striatum dopamine D2 receptor by liquid scintillation counter
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: PQSOXHVNKAAMLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from rat striatum dopamine D2 receptor by liquid scintillation counter
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(c1cnc2ccccc2c1)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WFKBOCAEHOSSPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from rat striatum dopamine D2 receptor by liquid scintillation counter
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: FUMFBOOKIXYDBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from rat striatum dopamine D2 receptor by liquid scintillation counter
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: PQAYCXMQTUEDRD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Potentiation of CFTR F508del mutant in rat FRT cells assessed as increase in iodide influx in presence of forskolin
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.56, ALogP 5.67, HBA 2, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): OCCc1ccc(O)c(O)c1
InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 154.16, ALogP 0.63, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: YACBGDSMMTUWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human recombinant alpha3beta4 nAChR in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 2.78, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIKey: WUJHMDPPANTBTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.39, ALogP 2.94, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1
InChIKey: YIEVWZCZMDYKQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of 3H-CP55,940 tracer binding to human CB2 receptor expressed in Sf9 insect cell membranes after 1 hr by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.71, ALogP 5.89, HBA 7, HBD 0, PSA 77.32, QED 0.27
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: SXCZVZBSIYFIES-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3Br)no2)n1
InChIKey: PDACCUWRIROUSQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.2, ALogP 2.16, HBA 9, HBD 1, PSA 125.39, QED 0.5
Compound (SMILES): Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WUCQGGOGHZRELS-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 = 56120 nM (pChEMBL 4.25)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)n[nH]1
InChIKey: IAUVZRBJEZBOFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O
InChIKey: AUNMHWAGSWQKHU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)ccc31)C1CCC(C2)N1
InChIKey: WSRBKUJVSSSBNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 420.46, ALogP 4.38, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-ZWKOTPCHSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Antagonist activity at human recombinant GluK3 receptor expressed in human HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by fluorescence assay
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-His6-tagged terbium-labelled ERbeta ligand binding domain expressed in Escherichia coli BL21 cells assessed as recruitment of fluorescein-labelled SRC3 after 1 hr by TR-FRET assay
Measurement: EC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ncc3c2)ccn1
InChIKey: ZIIWAOIJFYNZSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3ccc(C(C)(C)C)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OKAPTEQUUMALED-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 by HTRF assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 546.97, ALogP 6.66, HBA 5, HBD 1, PSA 73.46, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4cc(Cl)ccc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: CFNFKPVONGQJGI-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 by HTRF assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1nc2ccccc2s1
InChIKey: SJEXSMOVRPPLBZ-VXMMSVGHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12
InChIKey: AJTBUWMKUOLMNM-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin) at 50 uM measured by agar gel electrophoresis
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-ITGUQSILSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 498.88 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1
InChIKey: TVJLRPRXHKJIFM-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 by HTRF assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: MHWFCZPGHYGQMR-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: VCGPMOWAJJLSHO-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.91, ALogP 4.13, HBA 9, HBD 1, PSA 117.59, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) expressed in Bac-to-Bac baculovirus expression system using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: YNQPROHMYGZTJZ-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.37, ALogP 2.64, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): OCCc1ccc(O)c(O)c1
InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 154.16, ALogP 0.63, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: YACBGDSMMTUWNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.45, ALogP 2.78, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1
InChIKey: YIEVWZCZMDYKQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.71, ALogP 5.89, HBA 7, HBD 0, PSA 77.32, QED 0.27
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: SXCZVZBSIYFIES-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Inhibition of human SCD5
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3Br)no2)n1
InChIKey: PDACCUWRIROUSQ-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of delta-5 desaturase expressed in HepG2 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.2, ALogP 2.16, HBA 9, HBD 1, PSA 125.39, QED 0.5
Compound (SMILES): Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WUCQGGOGHZRELS-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A adenosine receptor
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK cells after 60 mins by liquid scintillation counting
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H epoxide hydrolase activity expressed in Escherichia coli assessed as reduction in LTB4 production using LTA4 as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by enzyme immunoassay
Measurement: IC50 = 58290 nM (pChEMBL 4.230000019073486)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)n[nH]1
InChIKey: IAUVZRBJEZBOFA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O
InChIKey: AUNMHWAGSWQKHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.9
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)ccc31)C1CCC(C2)N1
InChIKey: WSRBKUJVSSSBNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 420.46, ALogP 4.38, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-ZWKOTPCHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Antagonist activity at human recombinant GluK1 receptor expressed in human HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-His6-tagged terbium-labelled NRID-SRC3 of ERalpha ligand binding domain expressed in Escherichia coli BL21 cells after 1 hr by TR-FRET assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(C)(C)C)c4)ncc3c2)ccn1
InChIKey: ZIIWAOIJFYNZSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of cABL
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 5.22, HBA 6, HBD 2, PSA 89.03, QED 0.45