lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NLJIRQSWGBPYHN-HHHXNRCGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 681.88, ALogP 5.64, HBA 10, HBD 2, PSA 134.12, QED 0.13
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1
InChIKey: LRSKOSQIRCGSNJ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa in presence of Zn2+
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 276.3, ALogP 2.39, HBA 3, HBD 4, PSA 107.23, QED 0.33
Compound (SMILES): Cc1cc(N2CCCNCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MXDUTTYBWQJNKC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 474.48, ALogP 4.26, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Direct binding affinity to Bcl-XL (unknown origin) pre-saturated with 26-mer-wt-Bim assessed as dissociation constant measured for 120 secs by surface plasmon resonance
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 551.62, ALogP 5.72, HBA 7, HBD 2, PSA 118.41, QED 0.11
Compound (SMILES): C#C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: ZHNQRSBGNGHLJT-BHZMNEKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 300.44, ALogP 3.28, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC#C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: UIXWOTURJRYVLU-XZXJUTCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CCn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: QHCOBWPTHQJHDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.25, ALogP 4.58, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): COc1cc(CCCO)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GGWKUJZJEAKEPL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 621.74, ALogP 5.52, HBA 9, HBD 3, PSA 147.87, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: JOSXDEOFVWZBBY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 641.77, ALogP 4.97, HBA 10, HBD 2, PSA 151.19, QED 0.13
Compound (SMILES): CN(C)CCCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DCUPDSTXISCXNY-HHHXNRCGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 667.9, ALogP 6.64, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCCCN)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: IDCSZNWAMXYUBR-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 639.84, ALogP 6.04, HBA 9, HBD 3, PSA 147.67, QED 0.08
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: SXCMGTOSYHFVGO-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 804, ALogP 5.95, HBA 12, HBD 2, PSA 152.58, QED 0.07
Compound (SMILES): CC(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: VLWWWTRWUSFASP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 583.69, ALogP 3.59, HBA 9, HBD 2, PSA 141.96, QED 0.16
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(Br)cc2)c2occc12
InChIKey: JVIQXYQBYHGBQA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Effect on blockade of Kv1.2 channel
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.22, ALogP 4.69, HBA 5, HBD 1, PSA 68.9, QED 0.64
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O
InChIKey: JFWOJRCRRTUMLR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.24, ALogP 2.14, HBA 6, HBD 3, PSA 120.9, QED 0.45
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(C(F)(F)F)c2)n1
InChIKey: FOMNYBUNFIUPHX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 449.44, ALogP 5.5, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CC=O)C1CC[C@@H]2O
InChIKey: MUIBEBOESLAUGZ-IHMSJTIWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.46, ALogP 3.24, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): C=CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: SKEXCOMDSMNEFW-XZXJUTCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: KXSSYAVCFIIHEF-BHZMNEKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 304.47, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: JOBHPNMZPULXCR-XZXJUTCTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 1769 nM (pChEMBL 5.75)
Descriptors: MW 318.5, ALogP 4.45, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C(=O)NO)ccc1F
InChIKey: PGNDHTMCXOFNMS-SSDOTTSWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.29, ALogP 0.31, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1N1CCCCC1
InChIKey: SQMGMTABGQYJDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.33, ALogP 4.68, HBA 6, HBD 0, PSA 55.95, QED 0.46
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N(C)CCN(C)C)cc(C)c3c2)cc1
InChIKey: ACSLJTYYCFGVHX-JLHYYAGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.54, ALogP 4.5, HBA 4, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1
InChIKey: YTKGKCKBCJZBIX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 114.03, QED 0.47
Compound (SMILES): O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1
InChIKey: DDQGJTMUAYKRHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly ADP-ribose onto histone proteins by colorimetric analysis in presence of GSH and GSTP1
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.41, ALogP 1.56, HBA 4, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): CCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1
InChIKey: RUCXEVOCSDADAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 289.38, ALogP 2.92, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: HEFDYDISPNHKAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 313.47, ALogP 4.86, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UOZGHCIJZMDPFA-LULZRBEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 607.71, ALogP 7.84, HBA 4, HBD 2, PSA 66.76, QED 0.14
Compound (SMILES): CCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC
InChIKey: JCUNURGXJBYRFK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482, ALogP 6.01, HBA 5, HBD 2, PSA 70.15, QED 0.35
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: TURWKCNNQKWOTA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.88, ALogP 3.44, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
InChIKey: RAHKQMUBMIJUFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 310.24, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCC(C(=O)c1ccc(I)cc1)N1CCCC1
InChIKey: QXBWECFEEZMKTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCCC(C(=O)c1cccc(I)c1)N1CCCC1
InChIKey: NYDUTEZMPZHSRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: PKKRQPPSMXAKFM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.92, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): CCCCN(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)CCCC
InChIKey: GHQPLJWMCNPRIH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 482.99, ALogP 5.41, HBA 6, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): CCCC(CN1CCCC1)C(=O)c1ccc(C)cc1
InChIKey: CZICWAXMIHSKKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(CCC(=O)O)C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: JBRMBTUADMJWQH-FXZPAHAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 513.68, ALogP 5.17, HBA 5, HBD 1, PSA 56.25, QED 0.43
Compound (SMILES): Brc1cc(CN2CCCCC2)cc(Br)c1OCCCN1CCCCC1
InChIKey: LHICIPDDOYLSSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human histamine H3 receptor by histamine induced inhibition of forskolin stimulated cAMP accumulation in SK-N-MC cells
Measurement: Kd = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 474.28, ALogP 5.45, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: QTRVZMFRXOALDJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 440.87, ALogP 2.84, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CC(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: RADOBVBWYWWWKV-UDKTZTBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.66, ALogP 4.52, HBA 5, HBD 2, PSA 67.25, QED 0.5
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CCC(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: LWDBFMLELKVTQP-UDKTZTBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 499.66, ALogP 4.87, HBA 5, HBD 2, PSA 67.25, QED 0.46
Compound (SMILES): CCCC(C(=O)c1ccc(C#N)cc1)N1CCCC1
InChIKey: AQQRGNNYEPRIIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 3.01, HBA 3, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(CCC(=O)O)CC3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: XLNBMFNKGUOEFO-SQJKUQPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 527.71, ALogP 5.21, HBA 5, HBD 1, PSA 56.25, QED 0.41
Compound (SMILES): CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1cc(N2CCCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XCJZSOSDRGLOMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 488.51, ALogP 4.6, HBA 6, HBD 1, PSA 66.93, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(CCO)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BUMJLIRKJQBOKV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 504.51, ALogP 3.57, HBA 7, HBD 2, PSA 87.16, QED 0.49
Compound (SMILES): CCC[C@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccccc1)N1CCCC1
InChIKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.34, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCC(C(=O)c1ccc(F)cc1)N1CCCC1
InChIKey: BQLSUBYYRRZHRK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.33, ALogP 3.27, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1
InChIKey: BWTGSGUCWZRNSU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 5057 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.59, ALogP 5.18, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1
InChIKey: OLQOZUUGUUUOMF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 2671 nM (pChEMBL 5.570000171661377)
Descriptors: MW 504.68, ALogP 6, HBA 7, HBD 2, PSA 88, QED 0.28
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: HUINMAHGYCSHAO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 426.95, ALogP 4.21, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): CCCC(C(=O)c1ccc(NC(C)=O)cc1)N1CCCC1
InChIKey: DSIUMNNVBQZCEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: OIZUHURZTLEFGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 299.34, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1
InChIKey: FCINLQHPPAWABH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 269.39, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CCCC(C(=O)c1ccccc1C)N1CCCC1
InChIKey: VVIVTDYOMWHKAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccn2C)cc1)N1CCCC1
InChIKey: ROXOOMBIDGERBZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.14, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): CCC(CC(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: CCCKABNBMAAFTD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: BQKRARPXRCZXGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3ccccn3)nc2c1
InChIKey: MHSMXTLGYPLSJM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa in presence of Zn2+
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 251.29, ALogP 1.83, HBA 3, HBD 3, PSA 91.44, QED 0.49
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C
InChIKey: UMWZSZYWDMVROC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.95, ALogP 5.23, HBA 5, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: OETCDAITXCDXIB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 453.91, ALogP 3.83, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CN(C)CCCOc1c(Br)cc(CCN(C)C)cc1Br
InChIKey: LWENJEAGCYZOBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from rat histamine H3 receptor in rat cortical hemispheres
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.18, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)C(C)C
InChIKey: QAWQPXUVEVTPDR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 454.94, ALogP 4.62, HBA 6, HBD 2, PSA 83.04, QED 0.53
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(C(=O)c2ccccc2C(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: WHLHPAOIEWMCRA-ISVMRZDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 575.71, ALogP 5.93, HBA 5, HBD 2, PSA 84.32, QED 0.28
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCCCC2)cc1
InChIKey: QUUUOVGZDVVVGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human histamine H3 receptor by histamine induced inhibition of forskolin stimulated cAMP accumulation in SK-N-MC cells
Measurement: Kd = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CO/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-QXDPCNRKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 3237 nM (pChEMBL 5.489999771118164)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): CO/C=C/[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-IUQAPEEWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): C/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IPSPNXNCRNDAPA-BMYYSNIYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CO)C1CC[C@@H]2O
InChIKey: KPTQFNUKAKVGSS-JFBBCUFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.45, ALogP 2.64, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)C1CC[C@@H]2O
InChIKey: IRNLFVXNWANNEL-JFBBCUFTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O
InChIKey: HZJNRURPDVTSAA-XZXJUTCTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C#C[C@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C=C)C3CC[C@@]21C
InChIKey: XEWBKAVLKISZRR-ALTMMPCJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.48, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HYMIOQDNASQILW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 302.25, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: UMSKKXXFLOGWFX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 407.47, ALogP 3.19, HBA 7, HBD 2, PSA 114.03, QED 0.56
Compound (SMILES): CC(F)(F)Cn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: UDTAPYABKMLLTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 435.26, ALogP 5.21, HBA 5, HBD 0, PSA 52.71, QED 0.44
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: OVEGFFRUJIZDSI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 314.26, ALogP 4.83, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CCC(F)(F)F
InChIKey: OFPRBSYTNZENRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.25, ALogP 5.51, HBA 5, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): CCCn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: ZAXLGOKJJSFMKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.28, ALogP 4.97, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: UTDWJMBRBOKFJV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonistic activity against human CXCR2 in neutrophils assessed as blockade of GROalpha stimulated calcium mobilisation by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.48, ALogP 3.42, HBA 8, HBD 3, PSA 96.95, QED 0.43
Compound (SMILES): C#CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: KZYLTZUXEHTOHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.14, QED 0.7
Compound (SMILES): O=C(O)c1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1
InChIKey: LRXFKEUZIPSQTJ-SRZZPIQSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.36, ALogP 4.47, HBA 4, HBD 2, PSA 83.03, QED 0.69
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccc(F)c1
InChIKey: MXSJSHDIEDILST-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 424.48, ALogP 3.94, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(F)c(F)c1
InChIKey: QCZXVUVLNOHNFI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 2119 nM (pChEMBL 5.670000076293945)
Descriptors: MW 457.55, ALogP 5.15, HBA 5, HBD 2, PSA 75.11, QED 0.46
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(Cl)cc2)c2ccoc12
InChIKey: DPURAGOSIHFKPV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Effect on blockade of Kv1.2 channel
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ZIQYJYPFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ALBGZISYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)CC(=O)N(C)C)c([N+](=O)[O-])c2)cc1
InChIKey: REHZPUBHLVXFPB-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 775.95, ALogP 5.71, HBA 11, HBD 2, PSA 160.42, QED 0.08
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1
InChIKey: UVNKAYDKTALKMK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 439.56, ALogP 5.01, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: JMPYJQPICLIXCK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 4301 nM (pChEMBL 5.369999885559082)
Descriptors: MW 539.13, ALogP 6.65, HBA 7, HBD 2, PSA 88, QED 0.23
Compound (SMILES): Cc1nc2cc(C(CC(=O)O)Cc3csc(CCCc4ccc5c(n4)NCCC5)n3)ccc2s1
InChIKey: ZNERAUDQUULBOO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.67, ALogP 5.79, HBA 7, HBD 2, PSA 88, QED 0.31
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1Cc1ccccc1
InChIKey: VOXLJAMLZROGPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.33, ALogP 5.6, HBA 5, HBD 0, PSA 52.71, QED 0.36
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)(F)F
InChIKey: KRDSFDHCRNWEMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 439.22, ALogP 5.12, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 346.38, ALogP 0.71, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): CN(C)CCCOc1ccc(CCN(C)C)cc1
InChIKey: DXZMBOOTLSIFGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human histamine H3 receptor by histamine induced inhibition of forskolin stimulated cAMP accumulation in SK-N-MC cells
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 250.39, ALogP 2.12, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): C#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OMYOVWAUIIJSPG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.19, ALogP 3.1, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: JJHXVSSJRMTBMC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.89, ALogP 3.23, HBA 7, HBD 2, PSA 92.27, QED 0.57
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cn1
InChIKey: DPNQFVJNRXPIOB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.34, ALogP 3.33, HBA 7, HBD 2, PSA 92.27, QED 0.52
Compound (SMILES): O=C(C#CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: FKXXCQSSSCJHOZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 452.92, ALogP 4.38, HBA 6, HBD 2, PSA 83.04, QED 0.56
Compound (SMILES): COc1cc(CC(=O)N(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: HVJXFZCZZCTBLU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 5.22, HBA 9, HBD 2, PSA 147.95, QED 0.09
Compound (SMILES): COc1cc(CCCN(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: QJXYANOGESSWIK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 648.81, ALogP 6.09, HBA 9, HBD 2, PSA 130.88, QED 0.07
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H](CCN4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NLJIRQSWGBPYHN-MHZLTWQESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 681.88, ALogP 5.64, HBA 10, HBD 2, PSA 134.12, QED 0.13
Compound (SMILES): CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: ITEIWMMRRYTVOC-XMMPIXPASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 653.83, ALogP 5.39, HBA 9, HBD 2, PSA 141.96, QED 0.15
Compound (SMILES): COc1cc(CCC(=O)N(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: MZLVRSXAQZHURB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 662.79, ALogP 5.61, HBA 9, HBD 2, PSA 147.95, QED 0.08
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: CQROJTWBKHLEEF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 690.84, ALogP 5.86, HBA 10, HBD 2, PSA 140.11, QED 0.07
Compound (SMILES): Cc1cc(NCC(C)(C)CN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: YCMLUYXNNCQCLL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]myo-inositol from human MCH1 receptor expressed in CHO cell by IP3 assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 504.55, ALogP 5.46, HBA 6, HBD 2, PSA 75.72, QED 0.38
Compound (SMILES): CN(C)C(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NZRSGQHCNCNOLL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 612.73, ALogP 3.72, HBA 9, HBD 2, PSA 145.2, QED 0.15
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ODNXRXAXPHKAQQ-JGCGQSQUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 761.97, ALogP 6.18, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ODNXRXAXPHKAQQ-YTTGMZPUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 761.97, ALogP 6.18, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): Cc1c(O)nsc1C1CCNCC1
InChIKey: TVYLWJFICSYNFD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 198.29, ALogP 1.62, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCc1c(O)nsc1C1CCNCC1
InChIKey: INIXNNKFVDXPBJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 226.34, ALogP 2.27, HBA 4, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccccc1
InChIKey: VUKNNEXTWWCNCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.39, ALogP 2.91, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): COc1cc(CCN(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GSUCANPGMCMCOQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 998 nM (pChEMBL 6)
Descriptors: MW 634.78, ALogP 5.7, HBA 9, HBD 2, PSA 130.88, QED 0.08
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-VWLOTQADSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: IRDWCVIRNKWGSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.45, ALogP 4.06, HBA 4, HBD 2, PSA 45.15, QED 0.76