lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cnn(O)c1C(N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2A receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): CCc1cnn(O)c1[C@@H](N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-RXMQYKEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(O)C2)c1
InChIKey: UYNLBQQMXURQEN-NNJIEVJOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@H](O)C2)c1
InChIKey: UYNLBQQMXURQEN-QAPCUYQASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): COC(=O)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)C1
InChIKey: WIAOEHXPHMNOKO-TZHYSIJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 529.56, ALogP 3.74, HBA 6, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(=O)O)C2)c1
InChIKey: JBRZAADBTXLKHT-AAFJCEBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.53, ALogP 3.65, HBA 5, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): Clc1ccc2cc[nH]c2c1
InChIKey: YTYIMDRWPTUAHP-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 340000 nM (pChEMBL 3.4700000286102295)
Descriptors: MW 151.6, ALogP 2.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): N#Cc1ccncc1
InChIKey: GPHQHTOMRSGBNZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 104.11, ALogP 0.95, HBA 2, HBD 0, PSA 36.68, QED 0.49
Compound (SMILES): CCSC(=S)SCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIKey: DDFYPRWDRDFLSI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burke plot
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.56, ALogP 3.68, HBA 7, HBD 0, PSA 56.14, QED 0.56
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(=O)c2cnc3ccccc3c2)cc1
InChIKey: IILRWSXHDDKZBJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.59, ALogP 5.44, HBA 6, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): C=C(C)C(CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C.[Na+].[Na+].[Na+]
InChIKey: WRVCTOGRYOAJKK-ONTYOIMKSA-K
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by TR-FRET based LanthaScreen assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 714.92, ALogP 4.73, HBA 10, HBD 4, PSA 211.03, QED 0.16
Compound (SMILES): C=C(C)C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C)C(C)C.[Na+].[Na+].[Na+]
InChIKey: RMIRLHGEBPUAMB-FNVNRJGISA-K
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by TR-FRET based LanthaScreen assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 728.95, ALogP 4.97, HBA 10, HBD 4, PSA 211.03, QED 0.15
Compound (SMILES): C=C(C)C(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3=CC[C@]12C.[Na+].[Na+].[Na+]
InChIKey: IIRZANLTGAKUOO-ILLBXFJWSA-K
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by TR-FRET based LanthaScreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 742.97, ALogP 5.36, HBA 10, HBD 4, PSA 211.03, QED 0.15
Compound (SMILES): CC(C)C1(CC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@H]5[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]5(C)C4=CC[C@]23C)CC1C.[Na+].[Na+].[Na+]
InChIKey: SWWDUVJNPVYAQV-OKQZLNTMSA-K
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by TR-FRET based LanthaScreen assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 728.95, ALogP 4.81, HBA 10, HBD 4, PSA 211.03, QED 0.17
Compound (SMILES): COc1cc2c3c(c1)-c1c(N)cccc1C[C@H]3N(C)CC2
InChIKey: RHZAGARGKYFZJB-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 280.37, ALogP 3.03, HBA 3, HBD 1, PSA 38.49, QED 0.82
Compound (SMILES): CN1CCc2cc(N)cc3c2[C@H]1Cc1cccc(N)c1-3
InChIKey: SBZULQRCMCHLCL-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 265.36, ALogP 2.6, HBA 3, HBD 2, PSA 55.28, QED 0.72
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(N)=O
InChIKey: IPWPGLALAZAQOF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.38, ALogP 3.37, HBA 5, HBD 1, PSA 94.4, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C
InChIKey: OOKTXTBYOYCHCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 406.49, ALogP 4.75, HBA 5, HBD 0, PSA 71.62, QED 0.4
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C
InChIKey: OYYXRDMJCDQFME-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 462.59, ALogP 6.31, HBA 5, HBD 0, PSA 71.62, QED 0.23
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCCC1
InChIKey: FIIHLSUUPYBBJL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.5, ALogP 4.9, HBA 5, HBD 0, PSA 71.62, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2cccc(CN3CCCCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: LJVZRTYSXXZRBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.07, ALogP 6.17, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(CN3CCOCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: QAVSKTFQIWFMOT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.04, ALogP 5.01, HBA 6, HBD 1, PSA 68.62, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: OZJVLTNITJFVOL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 427.93, ALogP 4.67, HBA 5, HBD 2, PSA 76.38, QED 0.55
Compound (SMILES): CCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1.Cl
InChIKey: PEBLSOSMTMTADL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455, ALogP 5.29, HBA 5, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-XYMQPAMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-ZDHFQYEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-ZZPXSOBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-GJIXZQFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-LMHKMPGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-AKOOALSVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-JPQUJUHESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-DRCGAMLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-ZIUUJSQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-ZCCUTQAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-IIZANFQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-MYOTWTRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): CCCc1cnn(O)c1[C@@H](N)C(=O)O
InChIKey: SSPXLOGHCJIQFQ-ZCFIWIBFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 199.21, ALogP 0.16, HBA 5, HBD 3, PSA 101.37, QED 0.6
Compound (SMILES): N[C@@H](C(=O)O)c1c(Cl)cnn1O
InChIKey: ALAIWCRFCPSHKS-GSVOUGTGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 191.57, ALogP -0.14, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(N)=O)C2)c1
InChIKey: GPAMOCZXZDWHJA-AAFJCEBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.55, ALogP 3.06, HBA 5, HBD 1, PSA 86.95, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCC2C(=O)O)c1
InChIKey: POEXHXPXERGIJJ-RBFZIWAESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1
InChIKey: ALJLAOVBUJZEDK-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 469.46, ALogP 3.32, HBA 6, HBD 0, PSA 71.33, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cnnc2)c1
InChIKey: HZRLXFQWJIMSCI-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.46, ALogP 3.32, HBA 6, HBD 0, PSA 71.33, QED 0.55
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCc2ccccc21
InChIKey: RRIMNMVKXWBRBE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.51, ALogP 5.47, HBA 5, HBD 0, PSA 71.62, QED 0.29
Compound (SMILES): O=C(c1ccc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1)N1CCCC1
InChIKey: NFFQZQCEWIKZPM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 401.47, ALogP 5.17, HBA 4, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): O=C(c1cccc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)c1)N1CCCC1
InChIKey: CLMJUASNOHCNHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from wild type human androgen receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.47, ALogP 5.17, HBA 4, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: JPTRAXGRGCFOEN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455, ALogP 5.24, HBA 5, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: VXXKSIPRKZARTA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.04, ALogP 5.78, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: RJXXPDMEGXVBKS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.07, ALogP 6.17, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CN3CCOCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: IPDVZKBUMRXIAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.04, ALogP 5.01, HBA 6, HBD 1, PSA 68.62, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2cccc3c2CCN(Cc2ccnc4ccccc24)C3)cc1
InChIKey: SVELZAVYKTYQGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.6, ALogP 6.34, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(Cl)cc4)C3)c2cc1OC
InChIKey: XWNQESXAJNOPLY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 487.99, ALogP 5.72, HBA 5, HBD 1, PSA 63.69, QED 0.38
Compound (SMILES): COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4cccc(C(F)(F)F)c4)C3)c2cc1OC
InChIKey: VEKTYPUPLMBHTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.54, ALogP 6.08, HBA 5, HBD 1, PSA 63.69, QED 0.33
Compound (SMILES): COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2cc1OC
InChIKey: VGQWJXMBZPYZDF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 555.98, ALogP 6.73, HBA 5, HBD 1, PSA 63.69, QED 0.29
Compound (SMILES): c1ccc(OC(C2=NCCN2)c2ccccc2)cc1
InChIKey: OABROWXKGQFLDH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 252.32, ALogP 2.81, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(Oc1ccccc1/C=N/O)C1=NCCN1
InChIKey: JDVBCCBWSXJBJH-OVCLIPMQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 233.27, ALogP 1.26, HBA 5, HBD 2, PSA 66.21, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2ccnc2)c1
InChIKey: OWXLGMVYEVITDZ-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 468.48, ALogP 3.93, HBA 5, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cccn2)c1
InChIKey: SMCDJPTXKAILPP-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.48, ALogP 3.93, HBA 5, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(OC(C)(C)C(=O)O)c1
InChIKey: OHGJDYIYXOTBRB-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.5, ALogP 3.99, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: NCHZAFAGBAEJJJ-BAYITLGHSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 408.49, ALogP 4.91, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: LRSMBOSQWGHYCW-MDGZPELGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.5, ALogP 5.93, HBA 4, HBD 3, PSA 77.76, QED 0.3
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cccc(-c3cc(=O)c4ccccc4o3)c2)C1=O
InChIKey: PUVYYKNRJMKUTH-NVMNQCDNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney aldose reductase activity assessed as NADPH oxidation
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.4, ALogP 3.58, HBA 6, HBD 1, PSA 104.89, QED 0.66
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc3oc(-c4ccccc4)cc(=O)c3c2)C1=O
InChIKey: JOJJFNWLWBIEBA-NVMNQCDNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney aldose reductase activity assessed as NADPH oxidation
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 407.4, ALogP 3.58, HBA 6, HBD 1, PSA 104.89, QED 0.66
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(=O)c4ccccc4o3)cc2)S1
InChIKey: CPOGJBIESQVDFW-MFOYZWKCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney aldose reductase activity assessed as NADPH oxidation
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.37, ALogP 3.78, HBA 5, HBD 1, PSA 76.38, QED 0.71
Compound (SMILES): CC(C)C(Nc1ccccc1)C(=O)N1CCCCN1C#N
InChIKey: RSZBUQVRCRNXMR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 286.38, ALogP 2.44, HBA 4, HBD 1, PSA 59.37, QED 0.86
Compound (SMILES): CC(C)C(Nc1ccc(Cl)cc1)C(=O)N1CCCCN1C#N
InChIKey: BKMARWROUWRNAF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 320.82, ALogP 3.1, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CC(C)C(Nc1cccc(Cl)c1)C(=O)N1CCCCN1C#N
InChIKey: UJHQYDKTGZAAFX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.82, ALogP 3.1, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CC(C)C(Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCN1C#N
InChIKey: MANOSMRLHJERON-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.38, ALogP 3.46, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): c1cc(N2CCN([C@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)c2cc[nH]c2c1
InChIKey: PKKXQKIYTJVFFJ-BGYRXZFFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 398.55, ALogP 5.5, HBA 2, HBD 2, PSA 38.06, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C(C)NCC(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: IXBWMRTXFWGZLC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.08, ALogP 6.49, HBA 5, HBD 2, PSA 68.18, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C(C)N3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: CQRVCIGHKZWVFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.07, ALogP 6.34, HBA 5, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C3CCCN3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: NGJMHONNYGXUAA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.01, ALogP 5.6, HBA 5, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: KCCMIJITMCEGSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.99, ALogP 4.83, HBA 5, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): CC(C)(C)CCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIKey: YUICXLFAQWTQHG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.87, ALogP 4.98, HBA 4, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): CC(C)(C)CCCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIKey: PHDAPWSITYILFC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 366.9, ALogP 5.37, HBA 4, HBD 0, PSA 54.5, QED 0.61
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CC3CCCCC3)c2n1
InChIKey: ZMGKSZRPSXSLQP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.88, ALogP 5.13, HBA 4, HBD 0, PSA 54.5, QED 0.64
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCC3)c2n1
InChIKey: FTEBHYTXXKJNBZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.91, ALogP 5.52, HBA 4, HBD 0, PSA 54.5, QED 0.59
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCCC3CCCCC3)c2n1
InChIKey: YWMLMYKWRUODJF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.93, ALogP 5.91, HBA 4, HBD 0, PSA 54.5, QED 0.52
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2
InChIKey: ODHCHTTWWBSKNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.49, ALogP 6.06, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C3)c2cc1OC
InChIKey: DIKZOMSAKDGCJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 539.53, ALogP 6.22, HBA 5, HBD 1, PSA 63.69, QED 0.29
Compound (SMILES): COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(C(C)(C)C)cc4)C3)c2cc1OC
InChIKey: ZCWVUXPDHXDPGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.65, ALogP 6.36, HBA 5, HBD 1, PSA 63.69, QED 0.33
Compound (SMILES): CO/N=C/c1ccccc1OC(C)C1=NCCN1
InChIKey: YTQHOBJMFUQZEK-CXUHLZMHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 247.3, ALogP 1.44, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): CCO/N=C/c1ccccc1OC(C)C1=NCCN1
InChIKey: BVWLLEDYRCHASI-LICLKQGHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 261.32, ALogP 1.83, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): CC(Oc1ccccc1/C=N/OCc1ccccc1)C1=NCCN1
InChIKey: KUWSYGHOSHDWCB-LPYMAVHISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 323.4, ALogP 3.01, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): C=CCc1ccccc1OC(C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): CC(Oc1ccccc1C1CCCC1)C1=NCCN1
InChIKey: WIQCERUTOBWUOL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 258.36, ALogP 3.11, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CC(Oc1ccccc1C1CCCCC1)C1=NCCN1
InChIKey: RIMQFOFQYZBTDB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 272.39, ALogP 3.5, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): c1ccc(-c2ccccc2OC(C2=NCCN2)c2ccccc2)cc1
InChIKey: XXOSLSPHUHLICG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.42, ALogP 4.48, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
InChIKey: PMXMIIMHBWHSKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.49, ALogP 3.08, HBA 7, HBD 1, PSA 84.39, QED 0.69
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3oc(-c4ccccc4)cc(=O)c3c2)S1
InChIKey: PTRMZJACLAXOAZ-MFOYZWKCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney aldose reductase activity assessed as NADPH oxidation
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.37, ALogP 3.78, HBA 5, HBD 1, PSA 76.38, QED 0.71
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2
InChIKey: YKGCBLWILMDSAV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CCCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: PDIWITFANCJCPM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 320.33, ALogP 2.29, HBA 6, HBD 3, PSA 109.58, QED 0.57
Compound (SMILES): CCOC(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: MKHRVPVZACRCRQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.25, ALogP 0.97, HBA 7, HBD 3, PSA 135.88, QED 0.56
Compound (SMILES): Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccccc2)s1
InChIKey: SHZBUNXLGFOVOY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.28, ALogP 2.46, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): CC(C)C(Nc1cccc(C#N)c1)C(=O)N1CCCCN1C#N
InChIKey: VCOJPMHZVSQSKW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 311.39, ALogP 2.32, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): Cc1cccc(NC(C(=O)N2CCCCN2C#N)C(C)C)c1
InChIKey: OCNRYIRRTPOMKW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.41, ALogP 2.75, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCN1C#N
InChIKey: ZEXMBYOEZWSCKY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 310.4, ALogP 1.86, HBA 5, HBD 1, PSA 85.67, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCCCN1C#N
InChIKey: OCAFABUKPVDIBK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.42, ALogP 2.26, HBA 5, HBD 1, PSA 85.67, QED 0.83
Compound (SMILES): CNCc1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: TYVFKNAUSZXXJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 280.2, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CN(C)Cc1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: RVVDMQMBQDIWKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 294.23, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: MYSOONWMJUSWRF-BWODNOAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomes aminopeptidase N
Measurement: IC50 = 84700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 423.45, ALogP 3.27, HBA 7, HBD 2, PSA 127.12, QED 0.34
Compound (SMILES): c1cc(N2CCN([C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)c2cc[nH]c2c1
InChIKey: PKKXQKIYTJVFFJ-MXVIHJGJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 398.55, ALogP 5.5, HBA 2, HBD 2, PSA 38.06, QED 0.48
Compound (SMILES): Cn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(F)ccc21
InChIKey: BKCXSHHVYOXEJX-TYKWCNGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 430.57, ALogP 5.65, HBA 3, HBD 1, PSA 27.2, QED 0.45
Compound (SMILES): Cn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(F)ccc21
InChIKey: BKCXSHHVYOXEJX-XUTJKUGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.57, ALogP 5.65, HBA 3, HBD 1, PSA 27.2, QED 0.45
Compound (SMILES): Fc1ccc2c(c1)[nH]cc2[C@H]1CC[C@@H](N2CCN(c3cccc4[nH]ccc34)CC2)CC1
InChIKey: AAURBPVIEGZGKT-PUZFROQSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 416.54, ALogP 5.64, HBA 2, HBD 2, PSA 38.06, QED 0.45
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: RYKSGWSKILPDDY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST fused human recombinant ALK5 expressed in Sf9 cells by radioisotopic protein kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 420.48, ALogP 4.08, HBA 5, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)CCN(C(C)C)C3)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: SHPQJNNLDJCDBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.07, ALogP 5.95, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)CCNCC3)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: KPGADUOQEQZRNJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.01, ALogP 4.87, HBA 5, HBD 2, PSA 68.18, QED 0.52
Compound (SMILES): CCN1CCc2ccc(C(=O)Nc3cc(C)n(Cc4cc(Cl)ccc4OCC(C)C)n3)cc2CC1.Cl
InChIKey: HAYLNGRHTWPVIX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.07, ALogP 5.6, HBA 5, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: TVMPGOVMGYBRSU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 427.93, ALogP 4.67, HBA 5, HBD 2, PSA 76.38, QED 0.55
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCC3)c2n1
InChIKey: MTVNDTARQDTHDY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.88, ALogP 5.13, HBA 4, HBD 0, PSA 54.5, QED 0.63
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCCC3)c2n1
InChIKey: GNUIBNJYDZYURK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.93, ALogP 5.91, HBA 4, HBD 0, PSA 54.5, QED 0.51
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCCCC3)c2n1
InChIKey: SKABQRUBNPTKTK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 406.96, ALogP 6.3, HBA 4, HBD 0, PSA 54.5, QED 0.5
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3ccccc3)c2n1
InChIKey: FNKYIUJUGBJYQM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.86, ALogP 4.79, HBA 4, HBD 0, PSA 54.5, QED 0.51
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3ccc(Cl)cc3)c2n1
InChIKey: BJARUCXSUFPSCE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.3, ALogP 5.44, HBA 4, HBD 0, PSA 54.5, QED 0.44
Compound (SMILES): COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4nc5ccccc5s4)C3)c2cc1OC
InChIKey: LAQGUVOTRDUNDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 510.62, ALogP 5.67, HBA 7, HBD 1, PSA 76.58, QED 0.32
Compound (SMILES): COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccccn4)C3)c2cc1OC
InChIKey: WXRUUNZIRMNYJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.53, ALogP 4.46, HBA 6, HBD 1, PSA 76.58, QED 0.46
Compound (SMILES): COc1cc2nccc(CN3CCc4c(cccc4C(=O)NC4CC4)C3)c2cc1OC
InChIKey: KTENGWHOUXYSLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 417.51, ALogP 3.7, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: NJWHLJABYCIZPL-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: IEYKUJATGFZIHM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 359.43, ALogP 4.22, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): CCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: AQIUGBDBNRZYIA-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2(short) receptor expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 311.38, ALogP 3.25, HBA 4, HBD 2, PSA 52.93, QED 0.84