lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CN1
InChIKey: QALGDBRHRSNPSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.57, ALogP 4.05, HBA 7, HBD 2, PSA 80.05, QED 0.74
Compound (SMILES): CC1CNCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: FMNQGVMNCNMWBE-LREOWRDNSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: LTTQKYMNTNISSZ-MWTRTKDXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 438.52, ALogP 5.61, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O
InChIKey: YLTPWCZXKJSORQ-GYCJOSAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 438.52, ALogP 5.61, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): CN(C)C(=O)CCCn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2ccccc21
InChIKey: YYWRTYIKIIRBJZ-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.57, ALogP 1.33, HBA 7, HBD 2, PSA 125.75, QED 0.46
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n4c5c(cccc53)NC(=O)C4)cc1C2
InChIKey: ZAMUDFHSMUEORA-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 460.45, ALogP 0.41, HBA 7, HBD 3, PSA 134.54, QED 0.49
Compound (SMILES): CN1C(=O)Cn2c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c3cccc1c32
InChIKey: LMYIFGVLYHCGLP-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.48, ALogP 0.44, HBA 7, HBD 2, PSA 125.75, QED 0.53
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n4c5c(cccc53)NC(=O)CCC4)cc1C2
InChIKey: KEAKEOFPVQMZEM-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.5, ALogP 1.19, HBA 7, HBD 3, PSA 134.54, QED 0.48
Compound (SMILES): CNCc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: VXVOMNFSZSXTSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 350.17, ALogP 5.52, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CNCc1cc(F)c(Cl)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: COWKMDDTQXILJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.6, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CNCc1ccc(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DKXDRPCDKRMICS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.2, ALogP 4.51, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(Cl)c(F)c1
InChIKey: QLVUBIIDSKNVLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.7, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: HJIWIMXZBPSSTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 283.7, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CNC(C)c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: FZIODVGUIQNDEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.19, ALogP 6.08, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CNC(C)c1cc(C)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ALIKLTHFBZBJOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 310.22, ALogP 5.37, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(F)cccc2c1=O
InChIKey: QMDIXUJXXUMWBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 407.49, ALogP 4.14, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): COc1nccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: FJPDUNSHNPHJFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.4, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor by MMTV transactivation assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 by surface plasmon resonance in presence of ATP
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C2=NCCN2)cc1
InChIKey: GQMRFIMBKDRSJE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]Ang2 from AT1 receptor in bovine adrenal cortex
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 538.7, ALogP 6.92, HBA 6, HBD 1, PSA 60.03, QED 0.24
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)c(F)c3)ncc2F)n1C(C)C
InChIKey: TYRDCYYKRYFRKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 400.43, ALogP 3.95, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): Cc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C
InChIKey: HJQWAOOLYPCQMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 396.47, ALogP 4.12, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): Cc1[nH]ncc1-c1ccc2nc(C3COc4ccccc4C3)oc2c1
InChIKey: FGGOJUZSNJUKEG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 331.38, ALogP 4.25, HBA 4, HBD 1, PSA 63.94, QED 0.6
Compound (SMILES): c1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3[nH]1)CO2
InChIKey: DRJUMLWNSGFXRJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 327.39, ALogP 4.34, HBA 3, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)[nH]c3c2)n1
InChIKey: WHRSQWOTNWLODD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 343.39, ALogP 3.32, HBA 5, HBD 2, PSA 89.71, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: WEEWAVMLLVLCNC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 373.42, ALogP 3.33, HBA 6, HBD 2, PSA 98.94, QED 0.57
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NC6CC6)cc5C4)[nH]c3c2)n1
InChIKey: VILQJQQODSKEFD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 426.48, ALogP 3.21, HBA 6, HBD 3, PSA 118.81, QED 0.46
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccc(C(=O)NCc6ccccc6)cc5C4)[nH]c3c2)n1
InChIKey: SBYZEUXGUGGXGN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.54, ALogP 4.25, HBA 6, HBD 3, PSA 118.81, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: LGNRWEUQQPIDQM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 391.41, ALogP 3.47, HBA 6, HBD 2, PSA 98.94, QED 0.55
Compound (SMILES): C[C@H]1CNC[C@@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-NEPJUHHUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): C[C@H]1CNC[C@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-VXGBXAGGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): C[C@@H]1CNC[C@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): C[C@@H]1CNC[C@@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1
InChIKey: SSMMYRQDZBSVCY-RYUDHWBXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.57, ALogP 3.91, HBA 7, HBD 2, PSA 80.05, QED 0.75
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AHJVMUCXWPUDTK-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.49, ALogP 5.82, HBA 4, HBD 1, PSA 75.48, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: MAHDYMLFMJRXOZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.3, ALogP 3.42, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-SECBINFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: XMUPAAIHKAIUSU-QRQCRPRQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 456.54, ALogP 4.8, HBA 7, HBD 4, PSA 116.45, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(O)c(=O)c2)cc1
InChIKey: OJRVGYNHAYPHOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.35, ALogP 2.36, HBA 7, HBD 1, PSA 94.19, QED 0.68
Compound (SMILES): CN1C(=O)CCCn2c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c3cccc1c32
InChIKey: YHBAXXSGIRBQNO-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.53, ALogP 1.22, HBA 7, HBD 2, PSA 125.75, QED 0.52
Compound (SMILES): Cn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: MNZSYDYUUQTJOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 4.56, HBA 5, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(-c2ccccc2)cc1
InChIKey: IPPWLIAXZPMPOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.37, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CNC(C)c1ccc(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: UDPHDSFZPAJMRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 326.22, ALogP 5.07, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CNCc1cc(F)c(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: IBQGQTKTKQIZKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 330.19, ALogP 4.65, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CNCc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)cc1
InChIKey: OJLXPNXGJXIUAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 315.72, ALogP 4.87, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(C)cc1
InChIKey: VLILXOARRQRILJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 261.75, ALogP 4.16, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCc1cc(Oc2ccc(F)cc2CNC)ccc1Cl
InChIKey: YPHRWQVQSQXYJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 293.77, ALogP 4.55, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCc1cc(Oc2cc(Cl)ccc2CNC)ccc1Cl
InChIKey: FAHALPZKMLQCNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 310.22, ALogP 5.07, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1-c1cccc2ccccc12
InChIKey: WQHNJPRNTDZGGW-RRPNLBNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.5, ALogP 5.13, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: OQRZMLVFIJAOKO-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.37, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIKey: URMNHHAUVFEMIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured every 15 secs for 5 to 10 mins by Ellman's method
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 260.29, ALogP 1.88, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIKey: QMFBVGUFEGVPNG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 276.36, ALogP 2.04, HBA 3, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1
InChIKey: RJDWQLQWIGSBFC-MQVPCNEGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.52, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: ATZURZTXUAWVPY-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.94, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: PFSORLLYHQWOTI-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-Mes-ADP from human recombinant P2Y1 receptor expressed in human U20S cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 454.49, ALogP 6.81, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): C[C@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-VIFPVBQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: CEBFXUYKCDHZEP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.33, ALogP 3.77, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: XYMSMXPTPHUKFO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 251.23, ALogP 2.24, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccc3)no2)s1)C(F)(F)F
InChIKey: LWIULHWFDLYIGE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 324.28, ALogP 4.21, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2nnc(-c3ccccc3)o2)s1)C(F)(F)F
InChIKey: LXLLDZJAYOJSSU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 324.28, ALogP 4.21, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ncc(-c3ccccc3)s2)s1)C(F)(F)F
InChIKey: YBIMQPGGWANZSL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.36, ALogP 5.28, HBA 4, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(O)c(=O)c2)cc1
InChIKey: PJJGQOOKFTZAPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 400.34, ALogP 1.6, HBA 7, HBD 2, PSA 120.21, QED 0.65
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)[nH]n2)ccc1OC(C)(C)C(=O)O
InChIKey: IFNFZYFWAKNNLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.55, ALogP 4.85, HBA 4, HBD 3, PSA 104.31, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIKey: QWVAVDLPTMWMGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 463.58, ALogP 4.87, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BMCXRYMMKLEOTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.58, ALogP 4.87, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O
InChIKey: IHMYTWLHTOGGRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transient transfection assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 449.55, ALogP 4.69, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)cc1
InChIKey: LIXNFPLJNWIWDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNC(C)c1ccc(Cl)cc1Oc1ccc(C)cc1
InChIKey: QDOMMYSGYWUWRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 275.78, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNC(C)c1ccc(Cl)cc1Oc1ccc(C)c(C)c1
InChIKey: WWJSYNMBTQKWCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 289.81, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(C)c(C)c1
InChIKey: URIPXECKECEIEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 275.78, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: MRDDAOFLRIQUHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 316.62, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNCc1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: VUKSTBYHKMJOPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(C)c(Cl)c1
InChIKey: AUAYVYITDWOTFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 296.2, ALogP 4.81, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@H](C)COC)[nH]c(=O)c2nn1C
InChIKey: WKISNFXGTYNPOO-OAHLLOKOSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28263
Assay: Inhibition of canine retina PDE6 by scintillation proximity assay
Measurement: IC50 = 1978 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.63, ALogP 1.02, HBA 10, HBD 1, PSA 135.54, QED 0.44
Compound (SMILES): CCCN1CCN(S(=O)(=O)c2cnc(O[C@H](C)COC)c(-c3nc4c(CC)n(C)nc4c(=O)[nH]3)c2)CC1
InChIKey: OXYHJDREXPHWMX-MRXNPFEDSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28263
Assay: Inhibition of canine retina PDE6 by scintillation proximity assay
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 533.66, ALogP 1.41, HBA 10, HBD 1, PSA 135.54, QED 0.41
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@H](C)COC)[nH]c(=O)c2nn1Cc1ccccn1
InChIKey: AXJKWRLSLUKVML-LJQANCHMSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28263
Assay: Inhibition of canine retina PDE6 by scintillation proximity assay
Measurement: IC50 = 1539 nM (pChEMBL 5.809999942779541)
Descriptors: MW 596.71, ALogP 1.93, HBA 11, HBD 1, PSA 148.43, QED 0.27
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@H](C)COC)[nH]c(=O)c2nn1CCOC
InChIKey: ZAFPETYWHMLHGN-QGZVFWFLSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28263
Assay: Inhibition of canine retina PDE6 by scintillation proximity assay
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 563.68, ALogP 1.13, HBA 11, HBD 1, PSA 144.77, QED 0.34
Compound (SMILES): CNC[C@@]1(O)Cc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Sc1ccccc1C
InChIKey: RWLJNOQFNVGFMO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.44, ALogP 3.34, HBA 3, HBD 2, PSA 32.26, QED 0.91
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Cc1ccccc1C
InChIKey: IOEFEBQWPLLQHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.4, ALogP 2.83, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CNC[C@]1(OC)Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: IFOBTLHRUXGTFC-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.28, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CCNCC1(O)Cc2ccccc2C1Oc1ccccc1C
InChIKey: FHGGWRRIFBYBAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 297.4, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Cc1ccccc1OC1c2ccccc2CC1(O)CNCCO
InChIKey: WGJPAKIMPPHUPQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT transfected in HEK cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.4, ALogP 1.98, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1O
InChIKey: LQZKASAOOKCZKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 30.63 nM (pChEMBL 7.510000228881836)
Descriptors: MW 292.36, ALogP 1.75, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1
InChIKey: OZRQMWIPQPVTRT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.36, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): COC(=O)CCCCCNC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: KIAVOUPXBIKGEF-SSPCLOMZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of human lysosomal beta galactosidase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 652.81, ALogP 0.33, HBA 11, HBD 6, PSA 188.97, QED 0.1
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: RUOLFWZIFNQQGH-DEOSSOPVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to oxytocin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 3.74, HBA 3, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: SGFRFQXFCIOQLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FYVHPADZKHBHBV-KCBOUSQHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 603.89, ALogP 7.96, HBA 3, HBD 3, PSA 86.63, QED 0.3
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccoc1
InChIKey: UXANYQKGZRIQIU-OJZQPWLLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 413.6, ALogP 6.05, HBA 3, HBD 2, PSA 62.47, QED 0.24
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCc1ccoc1
InChIKey: SDORQNDKGTVUEF-BXMGUHIDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 427.63, ALogP 6.44, HBA 3, HBD 2, PSA 62.47, QED 0.21
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCc1ccco1
InChIKey: BWDVKBYRMLPLCI-OJZQPWLLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 749.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.6, ALogP 6.05, HBA 3, HBD 2, PSA 62.47, QED 0.24
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCc1ccco1
InChIKey: OJPRRHVDGAPBDL-BXMGUHIDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 3255 nM (pChEMBL 5.489999771118164)
Descriptors: MW 427.63, ALogP 6.44, HBA 3, HBD 2, PSA 62.47, QED 0.21
Compound (SMILES): CN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1)C(C)C
InChIKey: DFTFGLPAHCOAEP-TVSVWYSMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 455.73, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: KJEBULYHNRNJTE-DHZHZOJOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Xenopus oocyte heterologically expressing alpha-1C subunit
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 492.53, ALogP 4.28, HBA 8, HBD 1, PSA 117, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-GJZGRUSLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5)cc32)C(=O)NC4=O)CC1
InChIKey: FNLZQIHHIXKRNH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 468.56, ALogP 3.69, HBA 6, HBD 2, PSA 77.81, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZNZRFYPQHVCBOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.97, ALogP 3.77, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): CN(C)CC(O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: RRJZVKWSZFBVPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 463.92, ALogP 3.63, HBA 6, HBD 3, PSA 94.8, QED 0.39
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: JDARUOOLJCFUOY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.39, ALogP 3.53, HBA 5, HBD 3, PSA 108.63, QED 0.45
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)Nc1ccccc1
InChIKey: CYQGGEIFCSVNDW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.91, ALogP 5.29, HBA 6, HBD 3, PSA 102.16, QED 0.36
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCCCC1
InChIKey: BQGLDSZPKUBDDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481, ALogP 4.25, HBA 7, HBD 3, PSA 105.4, QED 0.42
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: IVBKIOMQAMHICT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.84, ALogP 4.18, HBA 5, HBD 3, PSA 108.63, QED 0.42
Compound (SMILES): CS(=O)(=O)NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: DOAXPKHKQSQJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 511.94, ALogP 3.17, HBA 7, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIKey: OPYGFNJSCUDTBT-PMLPCWDUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.67, ALogP -0.59, HBA 11, HBD 2, PSA 182.48, QED 0.23
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCOCC1
InChIKey: OUKDWNYVCNEMPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.97, ALogP 3.1, HBA 8, HBD 3, PSA 114.63, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2c(N)ncnc2Nc2ccc(OCc3ccccc3)c(Cl)c2)cc1
InChIKey: RURBVASLDVOVQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.99, ALogP 5.02, HBA 7, HBD 3, PSA 111.39, QED 0.28
Compound (SMILES): COCCNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: PILVVZXXLLAZDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 3.41, HBA 7, HBD 3, PSA 111.39, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: VGJXHWMSDLZKOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.92, ALogP 4.52, HBA 6, HBD 2, PSA 93.37, QED 0.55
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: XMCIIUVWOCNDSA-HSZRJFAPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to MC5 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 533.5, ALogP 3.95, HBA 5, HBD 2, PSA 95.74, QED 0.45
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIKey: VCBGNDQGKNIBBK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie 2
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.48, ALogP 6.2, HBA 7, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCc1nnn[nH]1
InChIKey: FGWIZMZCHKMCBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 458.87, ALogP 3.46, HBA 7, HBD 3, PSA 125.79, QED 0.35
Compound (SMILES): O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIKey: WPGGHFDDFPHPOB-BBWFWOEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 2.97, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)OCc1cccc(F)c1
InChIKey: DDVUCDAKPMYAMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.91, ALogP 5.53, HBA 7, HBD 2, PSA 99.36, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2c(N)ncnc2Nc2ccc(OCc3ccccc3)c(Cl)c2)cc1
InChIKey: QGRYIZRZEGPOEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.94, ALogP 5.3, HBA 7, HBD 3, PSA 111.39, QED 0.32
Compound (SMILES): NNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: LBJMYNVKLCTMEK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.83, ALogP 2.64, HBA 7, HBD 4, PSA 128.18, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3)cc1)CC2
InChIKey: WQFANMYSSGNEFC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.52, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: GIAMAPLWLDNOGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Patch clamp assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 491.94, ALogP 5.31, HBA 4, HBD 1, PSA 46.5, QED 0.49
Compound (SMILES): O=C(O)CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ATWQVWMVBKTFSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 448.86, ALogP 4.57, HBA 5, HBD 3, PSA 108.63, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCc1nnn[nH]1
InChIKey: VUNCSLBXILQSKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation in human HT29 cells
Measurement: IC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 472.89, ALogP 3.85, HBA 7, HBD 3, PSA 125.79, QED 0.33
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NNC(=O)CCN1CCOCC1
InChIKey: QXIJLZUHVBQWAZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526, ALogP 2.52, HBA 9, HBD 4, PSA 143.73, QED 0.31