lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YWWOWEJNZKADMM-INAUZTMPSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 3070.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)O
InChIKey: FHTSPMGFAZMZJT-GDGJPEIESA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1669.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)O
InChIKey: JREYXTUFVSQVCZ-ZKEPBWIVSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Kd = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1137.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: TZOJVPDIYKRJSM-GKPUQKAJSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Binding affinity to human GalR3
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2199.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JWMXJVFGTXYBFM-AEXVMZOXSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Binding affinity to human GalR3
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2233.56
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NC2c3ccccc3-c3ccccc32)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NCC2CCCCC2)NC(=O)c2nc1oc2C.O=C(O)C(F)(F)F
InChIKey: FPWKIZXMIVSZEW-PAPVNNRQSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 989.1, ALogP 4.19, HBA 15, HBD 7, PSA 305.01, QED 0.07
Compound (SMILES): O=[N+]([O-])OCCCNCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UUEALOFRAQKSLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 344.42, ALogP 2.71, HBA 6, HBD 2, PSA 89.32, QED 0.41
Compound (SMILES): O=[N+]([O-])OCCNCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GHDICATYJWELDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 372.47, ALogP 3.49, HBA 6, HBD 2, PSA 89.32, QED 0.36
Compound (SMILES): O=[N+]([O-])OCCCNCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UTPWGFTWCCWZGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 386.5, ALogP 3.88, HBA 6, HBD 2, PSA 89.32, QED 0.33
Compound (SMILES): O=[N+]([O-])OCCNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KGQLTCPEIIOHCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 414.55, ALogP 4.66, HBA 6, HBD 2, PSA 89.32, QED 0.27
Compound (SMILES): CCOc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1.Cl
InChIKey: KXLFAQOYCLVWOS-LJPFFJIGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 303.4, ALogP 2.82, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)c(F)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: UWVXBFZXNOPEDU-CHKHYCHESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.37, ALogP 2.57, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)c(Br)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: MDTSUTPVPDPVGP-CHKHYCHESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 368.27, ALogP 3.2, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2cc(Br)c(OC)c(Br)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: GPDDTDCIQUPUIA-MKRRPMGHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 447.17, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CCCCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: QYKUCVDFRJUBBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 436.02, ALogP 6.79, HBA 5, HBD 2, PSA 75.11, QED 0.17
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)c1C
InChIKey: KSKMNZFKRMRMDJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 449.96, ALogP 6.56, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): Cc1cc(F)ccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: IXKJOSLEQCGVAX-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 557.98, ALogP 5.69, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)OCC
InChIKey: CWBBKUQRXUYOKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 498.09, ALogP 7.4, HBA 6, HBD 1, PSA 64.11, QED 0.09
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): CCCCCC[C@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-NRFANRHFSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: VWERNWBTANWABF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 375.43, ALogP 5.7, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: ZDNTVQRVHFQZNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.46, ALogP 5.38, HBA 3, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: XDCHVRRDWQKJIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.46, ALogP 5.38, HBA 3, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: VZGLTAHUHVAQRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki > 43500 nM (pChEMBL 4.361999988555908)
Descriptors: MW 389.46, ALogP 5.38, HBA 3, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C(=O)O)cc2)S1)c1ccc(F)cc1
InChIKey: BXUAKBHVBBSTCT-IFGYVTRGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 372.42, ALogP 3.72, HBA 4, HBD 2, PSA 78.76, QED 0.86
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C(N)=O)cc2)S1)c1ccc(F)cc1
InChIKey: FGEMHDNXHGCGCE-IFGYVTRGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.44, ALogP 3.12, HBA 4, HBD 2, PSA 84.55, QED 0.86
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(Cc2ccc(C(N)=O)cc2)S1)c1ccc(F)cc1
InChIKey: UWEWELHRHRROOB-SVZXGPMESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 385.46, ALogP 3.21, HBA 4, HBD 2, PSA 84.55, QED 0.83
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C(=O)N3CCOCC3)cc2)S1)c1ccc(F)cc1
InChIKey: HSWRSJVMGAZCAR-NGMICRHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 441.53, ALogP 3.49, HBA 5, HBD 1, PSA 71, QED 0.79
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccc(Br)cc1
InChIKey: ZVYACUOAYWWOQQ-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 371.3, ALogP 3.26, HBA 4, HBD 2, PSA 61.69, QED 0.86
Compound (SMILES): Cc1ccc([C@H](C)NC2=NC(=O)C(C)(C(C)(C)O)S2)cc1
InChIKey: HGSBDCITWIZCAS-CHPOKUKFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.43, ALogP 2.8, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccc(Cl)cc1
InChIKey: NRJVGOVDMMTDJE-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.85, ALogP 3.15, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1
InChIKey: CMZCEXJSUSPBOR-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 292.4, ALogP 2.5, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1cccc(F)c1
InChIKey: KMTVLBMNXSTQSL-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2)c1ccccc1
InChIKey: ZKZODDBFIUYYQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 296.28, ALogP 1.85, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2)c1ccc(F)cc1
InChIKey: WATGOESBZSAATK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 314.27, ALogP 1.99, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2)c1cccc([N+](=O)[O-])c1
InChIKey: SJRRAXJYEVBLAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.28, ALogP 1.76, HBA 6, HBD 2, PSA 129.85, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2
InChIKey: SDBYEHYJCQSIJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.31, ALogP 1.78, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2
InChIKey: KJIZQLFDAULLAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 328.3, ALogP 1.92, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): COc1ccc(C(=O)CCC2CCCCC2)cc1OC1CCOC1
InChIKey: HKRINOXVCHQASS-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.44, ALogP 4.41, HBA 4, HBD 0, PSA 44.76, QED 0.69
Compound (SMILES): CN1C[C@@H]2Oc3c(O)cccc3[C@@]23CCC[C@@H]1C3
InChIKey: GGOHBAJDRFZJLG-DGFSRKRXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1cccc2c1O[C@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3
InChIKey: YAVRYNWSOHJIGG-AGHHOFFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1C[C@@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3
InChIKey: XFZCVBMZVIYKCQ-ONERCXAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCC[C@H](C1)N(CCc1ccccc1)C[C@@H]3O2
InChIKey: RPHBDNREXVLWPF-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)C[C@H]1[C@@H](CCCN1CCCCN1CCN(c3ccccc3)CC1)C2
InChIKey: KKEATGXCXUWNJJ-HOFKKMOUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.61, ALogP 4.17, HBA 4, HBD 1, PSA 29.95, QED 0.71
Compound (SMILES): Oc1cccc2c1CC[C@H]1[C@H]2CCCN1CCN1CCN(c2ccccc2)CC1
InChIKey: QQRPTUXXSDJYLW-UPVQGACJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 391.56, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): Oc1cccc2c1CC[C@@H]1[C@@H]2CCCN1CCN1CCN(c2ccccc2)CC1
InChIKey: QQRPTUXXSDJYLW-ISKFKSNPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.56, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SBTMZMWGVVORIF-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 360.39, ALogP 0.3, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LKJAZJMUPQPJNA-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 406.46, ALogP 1.96, HBA 5, HBD 3, PSA 124.01, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KBZNOZAJAJRTII-GOSISDBHSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nitrobenzylamide as substrate after 15 mins
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 422.46, ALogP 2.08, HBA 6, HBD 3, PSA 133.24, QED 0.42
Compound (SMILES): C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21
InChIKey: VSJGJMKGNMDJCI-ZASXJUAOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.34, ALogP -1.59, HBA 9, HBD 4, PSA 134.91, QED 0.35
Compound (SMILES): O=[N+]([O-])OCCCNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZJVLIHOGQSYZGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.58, ALogP 5.05, HBA 6, HBD 2, PSA 89.32, QED 0.23
Compound (SMILES): O=[N+]([O-])OCCCCCCNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YLCSZNBZZQPVCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 470.66, ALogP 6.22, HBA 6, HBD 2, PSA 89.32, QED 0.15
Compound (SMILES): CCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XQKNLWRHURRHEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 311.47, ALogP 4.31, HBA 3, HBD 2, PSA 36.95, QED 0.71
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1
InChIKey: PHWXOBJJQXNLDE-GQRLXQDPSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 20 degC by fluorescence polarization assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 566.58, ALogP -0.95, HBA 13, HBD 6, PSA 192.44, QED 0.21
Compound (SMILES): COc1cccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
InChIKey: PYUPLRRKRLRMIP-HBLHJJHFSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 20 degC by fluorescence polarization assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 626.63, ALogP -0.93, HBA 15, HBD 6, PSA 210.9, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4ccc(C)cc4)[C@H]3O)[C@@H]2O)cc1
InChIKey: IQKFGMUEGWYWOH-HBLHJJHFSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 20 degC by fluorescence polarization assay
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 594.64, ALogP -0.33, HBA 13, HBD 6, PSA 192.44, QED 0.22
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc4ccccc34)[C@H]2O)[C@@H]1O)c1cccc2ccccc12
InChIKey: NGAVLXRPPPXPBC-JBKGHAIWSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 20 degC by fluorescence polarization assay
Measurement: Kd = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 666.7, ALogP 1.36, HBA 13, HBD 6, PSA 192.44, QED 0.15
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@@H]1O)c1ccc2ccccc2c1
InChIKey: KEJWZCGDCBXZIR-JBKGHAIWSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 20 degC by fluorescence polarization assay
Measurement: Kd = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 666.7, ALogP 1.36, HBA 13, HBD 6, PSA 192.44, QED 0.15
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)c(I)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: OXWLQFOLXMGQTM-CHKHYCHESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.27, ALogP 3.04, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2cc(I)c(OC)c(I)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: TVDANBVAWXCYSJ-MKRRPMGHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.17, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1.Cl
InChIKey: CACJRDOFRVCXPK-WIOPOQQRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 317.43, ALogP 3.21, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CC2)N3C)cc1.Cl
InChIKey: JXMNHUDMPQBBLE-BAEQUSMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.41, ALogP 2.97, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1.Cl
InChIKey: LRISBEQMFXITND-HEHWQVRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.44, ALogP 3.36, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n1)C(=O)O
InChIKey: LWHZXDYTGUIQFY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 575.96, ALogP 7.27, HBA 7, HBD 2, PSA 93.57, QED 0.08
Compound (SMILES): CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-OAQYLSRUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cc(C)c(-c3ccccc3)cc2OC)n1)C(=O)O
InChIKey: ORCISIWKCUVQKL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.06, ALogP 7.37, HBA 6, HBD 2, PSA 84.34, QED 0.12
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: HNHSNBXXGBXNBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: UPGHIKIDTQLIQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: SHTNYXONMHVSAZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1
InChIKey: YZXHBUHLBUXXLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.49, ALogP 6.32, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1
InChIKey: RWSUTJCZVCXQIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 403.49, ALogP 6.32, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C(=O)NC3CC3)cc2)S1)c1ccc(F)cc1
InChIKey: VSKLTPJPTOYPER-JHAYDQECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.5, ALogP 3.91, HBA 4, HBD 2, PSA 70.56, QED 0.78
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C(=O)NC3CCCC3)cc2)S1)c1ccc(F)cc1
InChIKey: IMPHNPDXLUQXTE-FZADBTJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.56, ALogP 4.69, HBA 4, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(C2(C)SC(N[C@@H](C)c3ccc(F)cc3)=NC2=O)cc1
InChIKey: HLKILUBKCZMAKT-SVZXGPMESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.46, ALogP 3.38, HBA 4, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C(=O)N3CCCC3)cc2)S1)c1ccc(F)cc1
InChIKey: BUZILYNNMFZUEV-NGMICRHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 425.53, ALogP 4.26, HBA 4, HBD 1, PSA 61.77, QED 0.8
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(CC(N)=O)cc2)S1)c1ccc(F)cc1
InChIKey: ZEEXJIISUUERJX-SVZXGPMESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.46, ALogP 3.05, HBA 4, HBD 2, PSA 84.55, QED 0.83
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1F
InChIKey: ZSRUMWXDCGNNPN-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1Cl
InChIKey: SAFBQFCXQCUPQN-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 326.85, ALogP 3.15, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1C(F)(F)F
InChIKey: ZOWSXPJLDABSMI-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.4, ALogP 3.52, HBA 4, HBD 2, PSA 61.69, QED 0.87
Compound (SMILES): C[C@H](NC1=NC(=O)[C@@](C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-VFZGTOFNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-BJOHPYRUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): O=C1Cc2ccc(-c3ccc(F)cc3)cc2C(=O)N1O
InChIKey: WTZBSILYZLGONT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 271.25, ALogP 2.41, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): O=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1O
InChIKey: MSODGEXJJSNTQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.25, ALogP 3.29, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): O=C1Cc2ccc(-c3ccccc3)cc2C(=O)N1O
InChIKey: SCKUPOQVTXWIQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 253.26, ALogP 2.27, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=C1Cc2ccc(-c3ccc(O)cc3)cc2C(=O)N1O
InChIKey: QYEIBTDIMWDPAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 269.26, ALogP 1.97, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): O=C1Cc2ccc(-c3ccc(O)c(O)c3)cc2C(=O)N1O
InChIKey: FWYXGCHLDOTXPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 285.25, ALogP 1.68, HBA 5, HBD 3, PSA 98.07, QED 0.42
Compound (SMILES): Oc1cccc2c1O[C@@H]1[C@@H]3CCC[C@]21CCN3CCc1ccccc1
InChIKey: YTPGCIDYPZFQSQ-BWAGFHJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCN1CCC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNIVTAIHBFVOJN-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN1CCC[C@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: ANYSYRVXKLTFPB-ZFWWWQNUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1cccc2c1C[C@@H]1CCCN(CCN3CCN(c4ccccc4)CC3)[C@H]1C2
InChIKey: BDSPUJFGSUKYBJ-URXFXBBRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1712 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.56, ALogP 3.39, HBA 4, HBD 1, PSA 29.95, QED 0.87
Compound (SMILES): Oc1cccc2c1C[C@@H]1CCCN(CCN3CCN(c4cccc(Cl)c4Cl)CC3)[C@H]1C2
InChIKey: FGHCYRVZNIWGCZ-CVDCTZTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 460.45, ALogP 4.7, HBA 4, HBD 1, PSA 29.95, QED 0.72
Compound (SMILES): CNc1ccc(C(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: DZJYJYAXGBNEMK-PYCFMQQDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.34, ALogP 2.5, HBA 10, HBD 1, PSA 175.51, QED 0.17
Compound (SMILES): CCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KVCJLEOMJPATHO-AXPXABNXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.32, ALogP 1.75, HBA 10, HBD 0, PSA 188.08, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): Oc1cccc(-c2nnc(-c3cccc(O)c3)nn2)c1
InChIKey: YDADTNARCJIMQM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.26, ALogP 2.01, HBA 6, HBD 2, PSA 92.02, QED 0.74
Compound (SMILES): Oc1ccc(-c2ncc(-c3cccc(O)c3)s2)cc1
InChIKey: FLASJDQQYGAVMG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)c2[nH]c(-c3ccncc3)nc21
InChIKey: MWCLNRRRGRPIQH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.21, ALogP 4.07, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: ARBMSJKZZZWLOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 236.27, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CN(C(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: MIHVSSWKZWMTEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 250.3, ALogP 3.44, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2ccccc21
InChIKey: BKBHWENOWTVWOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.43, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CN(C(=O)c1cc2ccccc2n1C)c1ccccc1
InChIKey: BWRCVGRVYKKDEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 264.33, ALogP 3.45, HBA 2, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: AYMFXIQFBKQBGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 250.3, ALogP 3.1, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: DIVKZMHOMDSMBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.33, ALogP 3.44, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIKey: NCFUNJXRSOGZLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 278.36, ALogP 3.45, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: WRDAJCAOSGLLQW-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 557.98, ALogP 5.69, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC(=O)C(O)C1O
InChIKey: RZHDANBNAJJPJC-RLHVNXBHSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibition of rat recombinant peptidylglycine alpha-amidating monooxygenase in presence of DMSO
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 416.56, ALogP 3.02, HBA 7, HBD 3, PSA 113.29, QED 0.25
Compound (SMILES): NCC12CC3CC(CC1C3)C2
InChIKey: WSOOPHBNNKGWGN-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 151.25, ALogP 1.77, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COc1ccc(C(=O)CCc2ccccc2)cc1OC1CCOC1
InChIKey: DIDMAXDCPLPGMV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.39, ALogP 3.68, HBA 4, HBD 0, PSA 44.76, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CC2CCCCC2)cc1OC1CCOC1
InChIKey: JJMSNKADXPXKPC-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.41, ALogP 4.02, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CCCC(=O)c1ccc(OC(F)F)c(Oc2ccccn2)c1
InChIKey: KWJSYYRZFWZKCZ-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 307.3, ALogP 4.46, HBA 4, HBD 0, PSA 48.42, QED 0.71
Compound (SMILES): CCCC(=O)c1ccc(OC(F)F)c(OC2CCOCC2)c1
InChIKey: PHDDCAWVDPQOFB-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 314.33, ALogP 3.83, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CC(C)CC(=O)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: IXURVUHDDXFYDR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (1 to 507 residues) (unknown origin) by liquid scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 314.33, ALogP 3.68, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): Oc1ccc(-c2cnc(-c3cccc(O)c3)s2)cc1
InChIKey: WBUPCNHALRFMCB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1cccc(-c2cnc(-c3cccc(O)c3)s2)c1
InChIKey: OYFRXCWZMBHNHW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1ccc(-c2nc(-c3cccc(O)c3)cs2)cc1
InChIKey: VKXPSMRYEUOGFJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1ccc(-c2csc(-c3cccc(O)c3)n2)cc1
InChIKey: ROVOGSGRLVCJAM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1cccc(-c2csc(-c3cccc(O)c3)n2)c1
InChIKey: WSUUHCNQLBCNOV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1cccc(-c2nnc(-c3cccc(O)c3)s2)c1
InChIKey: KZZBPNSRBQBVII-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75