lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: JUCXTUIBEHQPPZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 446.52, ALogP 4.79, HBA 4, HBD 2, PSA 65.56, QED 0.4
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XTMQXGYZVJVLMD-GQCTYLIASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 526.47, ALogP 5.82, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1
InChIKey: JRSMJBYYPOHFGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XQPOHFLWEFPJAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIKey: SNMHFEFLAMMTKC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in mouse L13-E6 cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.56, ALogP 5.79, HBA 0, HBD 2, PSA 39.34, QED 0.24
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): O=C1NC(=O)C(=O)C(=O)N1
InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition of human OGT using [3H]-UDP-GlcNAc as donor and recombinant nup2 as acceptor by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 142.07, ALogP -2.08, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human recombinant adrenergic beta2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): C[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: XBSMDANCGKSKGK-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.48, ALogP 3.09, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: GJNMJOHYRWHJQB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6R (unknown origin)
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor (unknown origin) expressed in COS7 cells by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XTMQXGYZVJVLMD-GQCTYLIASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated cell proliferation in rat Rat-2 fibroblasts after 4 days by MTS assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.47, ALogP 5.82, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XQPOHFLWEFPJAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to human recombinant adrenergic beta3 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: GJNMJOHYRWHJQB-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2925 nM (pChEMBL 5.53000020980835)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]Lu AE60157 from rat brain 5-HT6 receptor
Measurement: Ki = 0.234 nM (pChEMBL 9.630000114440918)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 646.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[S+]([O-])c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: XQPOHFLWEFPJAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 511.86, ALogP 5.37, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met-mediated cell migration of human A549 cells by would healing
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): O=C1NC(=O)C(=O)C(=O)N1
InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 142.07, ALogP -2.08, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human recombinant alpha 1a receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX1 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 7900.1 nM (pChEMBL 5.099999904632568)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: GJNMJOHYRWHJQB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inverse agonist activity at recombinant human 5HT6 receptor expressed in NG108-15 cells assessed as inhibition of cAMP production measured after 5 mins by BRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 32385.7 nM (pChEMBL 4.489999771118164)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor (unknown origin)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met-mediated scattering in HGF-stimulated human DU145 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): O=C1NC(=O)C(=O)C(=O)N1
InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 142.07, ALogP -2.08, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human recombinant alpha-2a receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX2 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4695 nM (pChEMBL 5.329999923706055)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 0.234 nM (pChEMBL 9.630000114440918)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK10
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: AJFZQQYWAWELBA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.37, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human recombinant alpha2b receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6413 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP3K10
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12
InChIKey: UCTSEHMMSSIODN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: DVRMYRDLCLUXQP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to human recombinant alpha2c receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4247 nM (pChEMBL 5.369999885559082)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 1 hr by scintillation spectroscopic analysis
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human recombinant androgen receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
InChIKey: NQPDXQQQCQDHHW-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of TTR V30M mutant (unknown origin) assessed as acid-mediated protein aggregation inhibition ratio incubated for 1 week by absorbance method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.67, ALogP 6.04, HBA 3, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells after 1 hr by scintillation spectroscopic analysis
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 353.45, ALogP 2.48, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: VFNQQDMMYMYSLD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.44, ALogP 3.99, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human recombinant angiotensin2 AT1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47