lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSCSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: BHKMKNFRWXBMAG-QNYSCSOTSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1527.84
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCCCC2)[nH]c1=O
InChIKey: SZJUURXLLYTLKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 333.38, ALogP 3.5, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCOCC2)[nH]c1=O
InChIKey: CQFHTAOWHQBLSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 335.35, ALogP 2.34, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCSCC2)[nH]c1=O
InChIKey: ZUVVXYGGMSOHJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 3.06, HBA 4, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): CCCNc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: LNUDMAONMFIZPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.34, ALogP 3.33, HBA 3, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C1c2ccccc2-c2nnc(OCc3ccccc3)cc21
InChIKey: VGYKBVHPMKRWFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 288.31, ALogP 3.27, HBA 4, HBD 0, PSA 52.08, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CJBITXMCHBQEBZ-PGXNEIGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 965.16, ALogP 2.79, HBA 10, HBD 8, PSA 249.52, QED 0.06
Compound (SMILES): O=C1c2ccccc2-c2nncc(-c3ccc(Cl)cc3)c21
InChIKey: AYFBOKYZSBZAHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): Cc1ncc2c(n1)C(=O)c1ccccc1-2
InChIKey: QMXCHNWJZQMLGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 196.21, ALogP 2, HBA 3, HBD 0, PSA 42.85, QED 0.55
Compound (SMILES): c1ccc(-c2ncc3c(n2)Cc2ccccc2-3)cc1
InChIKey: WKNLNSYWILENQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 244.3, ALogP 3.71, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): O=C1c2ccccc2-c2ncnc(-c3ccccc3)c21
InChIKey: UNTDCABJEUFVOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCN
InChIKey: VIPTXSCSZKOVSA-BGERDNNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu-opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 410.52, ALogP 0.91, HBA 5, HBD 4, PSA 121.68, QED 0.56
Compound (SMILES): O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.O=S(=O)(O)O
InChIKey: OBPAVQCOFPPHAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 453.76, ALogP 4.32, HBA 5, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: IMYWIXVEAKDSQK-DVECYGJZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.02, ALogP 4.83, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CNCCN[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C
InChIKey: LPIMZWKKMREGHM-ZBLYBZFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 503.11, ALogP 4.82, HBA 4, HBD 2, PSA 47.61, QED 0.46
Compound (SMILES): CNCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C
InChIKey: LAHUDBCXWRATGM-HRFSGMKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 517.09, ALogP 4.35, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: NIDQERYOGAPSJL-MNNSJKJDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 545.14, ALogP 5.08, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XEPRNTQLEBCAFA-HLADLETHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 541.18, ALogP 5.25, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: FRHBHVROLQSPMW-BTYSJIOQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.15, ALogP 4.94, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): CNCCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: XHASNPJPTJYEPD-DFHRPNOPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 513.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1
InChIKey: SSCJBDJJWLFQLZ-ZBLYBZFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4R assessed as inhibition of alpha-MSH-stimulated cAMP release
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.1, ALogP 4.34, HBA 4, HBD 2, PSA 78.67, QED 0.54
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(OC)c(OC)cc1Br
InChIKey: BLWBCYSXCOJFMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 423.35, ALogP 4.71, HBA 4, HBD 0, PSA 51.13, QED 0.64
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: ZAVGGNVFCVGTHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 135.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 329.4, ALogP 3.84, HBA 4, HBD 0, PSA 75.81, QED 0.59
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1CCN1C(=O)c2ccccc2C1=O
InChIKey: MSFLLWRKYGCUSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 230.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.45, ALogP 3.03, HBA 4, HBD 0, PSA 70.05, QED 0.73
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc2c(cc1C)OCO2
InChIKey: MPYRVOAJFAMHDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 231.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 342.44, ALogP 3.97, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1CC(=O)c1ccc(Cl)cc1
InChIKey: GMYZYXFDWJWXDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 286.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 346.86, ALogP 4.27, HBA 3, HBD 0, PSA 49.74, QED 0.72
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-n2nnnc2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: QDFOCDSQMLOJPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 383.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 670.86, ALogP 8.96, HBA 6, HBD 0, PSA 76.27, QED 0.13
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)cc1
InChIKey: NZQPLTFMMZVHAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.3, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): O=S(=O)(/C=C/c1ccc2c(c1)no[n+]2[O-])c1ccccc1
InChIKey: VESHTZNBTIBTKN-CMDGGOBGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 cruzipain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.31, ALogP 1.91, HBA 5, HBD 0, PSA 87.11, QED 0.69
Compound (SMILES): C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: XAGMUUZPGZWTRP-ZETCQYMHSA-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 318.3, ALogP 1.74, HBA 5, HBD 2, PSA 94.55, QED 0.88
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: YTHNMZSSIPVUMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of full length human C-terminal 6His-tagged CHK1 expressed in baculovirus/insect expression system assessed as reduction in NADH oxidation using Syntide2 as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.38, ALogP 4.06, HBA 4, HBD 4, PSA 106.69, QED 0.36
Compound (SMILES): O=C(Nc1ccc(O)cc1O)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: SLYZIWYJXUAXQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.38, ALogP 3.77, HBA 5, HBD 5, PSA 126.92, QED 0.24
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccccc4)n[nH]3)cc2)c(O)c1
InChIKey: KCAUAGZQCXVGSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.39, ALogP 4.9, HBA 4, HBD 4, PSA 81.17, QED 0.42
Compound (SMILES): CC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIKey: MYHOUKHXSVKHBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.51, ALogP 5.4, HBA 5, HBD 5, PSA 93.2, QED 0.28
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CN5CCCC5)cc4)n[nH]3)cc2)c(O)c1
InChIKey: FWKYXJNFMVWNMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.52, ALogP 5.49, HBA 5, HBD 4, PSA 84.41, QED 0.33
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(O)c1
InChIKey: GRGYFHNWICGOLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.49, ALogP 5.15, HBA 5, HBD 5, PSA 93.2, QED 0.29
Compound (SMILES): CN(C)Cc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIKey: QMELMBBBYASANY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.48, ALogP 4.96, HBA 5, HBD 4, PSA 84.41, QED 0.37
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CN5CCCCC5)nc4)n[nH]3)cc2)c(O)c1
InChIKey: IGJLHXDDOCFAPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.54, ALogP 5.28, HBA 6, HBD 4, PSA 97.3, QED 0.33
Compound (SMILES): CCC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cn1
InChIKey: TUWIBANTVSJOCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.52, ALogP 5.18, HBA 6, HBD 5, PSA 106.09, QED 0.26
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CNCC5CC5)nc4)n[nH]3)cc2)c(O)c1
InChIKey: OFJFSIZAKNEZOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 427.51, ALogP 4.79, HBA 6, HBD 5, PSA 106.09, QED 0.28
Compound (SMILES): Cc1c(O)ccc2c(O)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12
InChIKey: MWCZKKARWNYYQC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.41, ALogP 3.87, HBA 6, HBD 3, PSA 109, QED 0.57
Compound (SMILES): COc1cccc2c1NC(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)=NS2(=O)=O
InChIKey: IMGKGCLIXCCEBR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 462.49, ALogP 2.72, HBA 8, HBD 2, PSA 122.88, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: GOBNGGDCRDDODL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.42, ALogP 2.61, HBA 7, HBD 4, PSA 125.54, QED 0.56
Compound (SMILES): COc1ccccc1Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: XWZHIFXGDVIKDU-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  90420 nM (pChEMBL 4.044000148773193)
Descriptors: MW 345.38, ALogP 3.54, HBA 5, HBD 3, PSA 95.86, QED 0.63
Compound (SMILES): COc1cccc2c1NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=NS2(=O)=O
InChIKey: PIAXGPDMUPORDF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 442.5, ALogP 2.72, HBA 8, HBD 2, PSA 122.88, QED 0.62
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
InChIKey: WLGGQPLTGMHHHW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.5, ALogP 2.72, HBA 8, HBD 2, PSA 122.88, QED 0.62
Compound (SMILES): C#Cc1ccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: XENOVTACOQTPTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.32, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: UVSFXLJLPPIILC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 478.42, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): C#Cc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: ZXMMZWMGSDPKNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.32, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1
InChIKey: IDICUFRCUIOPKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.42, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CQLNLMLQKSNCPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C#Cc3ccccc3)cc2)CC1
InChIKey: GJRMDYLDWDRDIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.61, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: CQBTYAKAEVDTHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIKey: YTFBRHUULHGVDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.61, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: WOZSFGJKUOKIMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.38, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: IZRFSGDNQRHHKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 506.48, ALogP 5.73, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: UTCVZDGBUSLXBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.38, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1
InChIKey: RFRIYEZLKPZDGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.48, ALogP 5.73, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CCC(CC)n1c(=S)[nH]c2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: JKGTWCQLIXJOMU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 339.44, ALogP 5.74, HBA 3, HBD 1, PSA 44.51, QED 0.62
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2[nH]c(=O)n(C3CCC3)c2c1
InChIKey: LIAVQRJQZCBEDX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 292.34, ALogP 2.93, HBA 4, HBD 1, PSA 66.51, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIKey: UBFCDXVLKFOOGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 481.64, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: VMOFYGZGNSIHPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.41, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CCC(CC)n1c(=O)[nH]c2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: XLYVUFBXBYAUSP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 308.39, ALogP 3.57, HBA 4, HBD 1, PSA 66.51, QED 0.8
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: BHVASJSYMURYLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine receptor D2 long expressed in CHO cell membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 444.41, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1
InChIKey: RCZNQWQDJPJWMD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in A549 cells by HRE-tk luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.44, ALogP 4.69, HBA 4, HBD 1, PSA 49.44, QED 0.7
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-RUCARUNLSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
InChIKey: IXAQOQZEOGMIQS-SSQFXEBMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IFNgamma secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 352.47, ALogP 3.13, HBA 4, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: NKPHEWJJTGPRSL-OCCSQVGLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase K103N mutant at 5 degC
Measurement: Kd = 0.596 nM (pChEMBL 9.220000267028809)
Descriptors: MW 368.37, ALogP 3.07, HBA 5, HBD 3, PSA 115.11, QED 0.7
Compound (SMILES): NNC(=O)c1cn2ccc3ccccc3c2n1
InChIKey: WSNWYZBDIKCPIG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Escherichia coli methionine aminopeptidase in presence of 5 uM Manganese
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 226.24, ALogP 1.09, HBA 4, HBD 2, PSA 72.42, QED 0.37
Compound (SMILES): O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: GKHZEXMYTPRFKV-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 283.11, ALogP 4.3, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XVCALTYAVXDHNO-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 303.57, ALogP 5.23, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: GILJPGZIIDINED-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 285.13, ALogP 3.98, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): COc1cc(C(=O)O)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: MRLRZVCXQWUIBP-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.14, ALogP 4.49, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: KUJXLYCFJYCPHN-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 299.11, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): COc1cc(C=O)ccc1Oc1ccccc1
InChIKey: AARAIFZDFDNWOI-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 228.25, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): O=C(O)c1ccc(Oc2ccccc2)c(O)c1
InChIKey: KCIALBPOCOGYNE-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 230.22, ALogP 2.88, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): Oc1ccccc1-c1nnc(S)o1
InChIKey: HMIBKGQKYCFESO-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 194.22, ALogP 1.73, HBA 5, HBD 2, PSA 59.15, QED 0.68
Compound (SMILES): O=C(Nc1nnc[nH]1)c1c(Cl)ccc(Cl)c1Cl
InChIKey: KBDDCRNUQDKWIA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 291.52, ALogP 3.02, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(=N)N)cc1
InChIKey: GIFIGLJPDYSYDF-KBXCAEBGSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 476.56, ALogP -0.41, HBA 6, HBD 7, PSA 186.5, QED 0.17
Compound (SMILES): N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IVGMDANEFALECQ-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 496.5, ALogP 4.85, HBA 6, HBD 4, PSA 135.76, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CTDHLROQTKJDLK-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.55, ALogP 6.14, HBA 6, HBD 4, PSA 135.76, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.66, ALogP -4.23, HBA 10, HBD 12, PSA 339.53, QED 0.03
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQQUIUGJIRPZPV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 468.45, ALogP 4.57, HBA 6, HBD 4, PSA 135.76, QED 0.21
Compound (SMILES): CCOC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PIFJHAXQZFBLCQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 482.48, ALogP 4.96, HBA 6, HBD 4, PSA 135.76, QED 0.18
Compound (SMILES): CC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XNOVFNOSXDKSSL-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.45, ALogP 4.35, HBA 5, HBD 4, PSA 126.53, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: QRCYVFNZAQIPPM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 514.52, ALogP 5.64, HBA 5, HBD 4, PSA 126.53, QED 0.12
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCC(=C)C(C)(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: UAFNLUQZVDRWEB-MOFNPVRRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1-alpha, 25-(OH)[3H]D3 from human VDR expressed in COS1 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.68, ALogP 6.38, HBA 3, HBD 2, PSA 49.69, QED 0.47
Compound (SMILES): N=C(N)Nc1ccc(CC(NS(=O)(=O)Cc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: DPODTSKCKFJAHM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 564.6, ALogP 5.33, HBA 6, HBD 4, PSA 143.6, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(CC(NS(=O)(=O)c2cccc3ccccc23)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: GCGJCPGMBVJZFF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 600.64, ALogP 6.34, HBA 6, HBD 4, PSA 143.6, QED 0.08
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCC(=C)C4(C)CCCCC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: FPHQUCPOSFFTBY-JJWDWHEPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1-alpha, 25-(OH)[3H]D3 from human VDR expressed in COS1 cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.75, ALogP 7.31, HBA 3, HBD 2, PSA 49.69, QED 0.37
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(C(C)C)c1
InChIKey: YVHWUKVWERGOAZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 676.82, ALogP 8.56, HBA 6, HBD 4, PSA 143.6, QED 0.06
Compound (SMILES): CS(=O)(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IBIDHFLEIDMKCW-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.51, ALogP 3.76, HBA 6, HBD 4, PSA 143.6, QED 0.19
Compound (SMILES): N=C(N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: WYCVSPRVSFUVMA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 515.51, ALogP 6.25, HBA 6, HBD 3, PSA 123.73, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: PEPDBOTWGZBWKM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.53, ALogP 6.12, HBA 6, HBD 3, PSA 123.73, QED 0.12
Compound (SMILES): C=C(COC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)C1=CCCCC1(C)C
InChIKey: AWLCVAKXEJNBLJ-XDLQSKPCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1-alpha, 25-(OH)[3H]D3 from human VDR expressed in COS1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.76, ALogP 7.47, HBA 3, HBD 2, PSA 49.69, QED 0.39
Compound (SMILES): N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: MWBNFSUYTZMPST-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 543.56, ALogP 6.51, HBA 6, HBD 3, PSA 123.73, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)OCc2ccccc2)cc1
InChIKey: DZZJIIDXFNEDSI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 658.65, ALogP 6.05, HBA 8, HBD 6, PSA 193.96, QED 0.06
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: NQQDMBLLKMSZNB-OUTQBGCQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1-alpha, 25-(OH)[3H]D3 from human VDR expressed in COS1 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.64, ALogP 5.98, HBA 3, HBD 2, PSA 49.69, QED 0.58
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: VYDDQNBUEWMIFT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 582.55, ALogP 4.48, HBA 8, HBD 6, PSA 193.96, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NS(C)(=O)=O)cc1
InChIKey: BCHBHKJDHVVTJT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human recombinant tPA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 602.61, ALogP 3.68, HBA 8, HBD 6, PSA 201.8, QED 0.1
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCC#CC(C)(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: WCAGQFCSSCSBAZ-OPCYFKLFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1-alpha, 25-(OH)[3H]D3 from human VDR expressed in COS1 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.67, ALogP 5.83, HBA 3, HBD 2, PSA 49.69, QED 0.42
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccc(N)cc2)N([C@@H](C)c2ccc(OC)cc2)C1=O
InChIKey: CRYKFAHXDBDCDF-FDDCHVKYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.58, ALogP 4.3, HBA 5, HBD 2, PSA 113.17, QED 0.41
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N(Cc2ccc(N)cc2)C1=O
InChIKey: GMSXKCPQIGTWJP-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.52, ALogP 3.73, HBA 4, HBD 2, PSA 103.94, QED 0.49
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-PGRDOPGGSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-AVRDEDQJSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N(CCCCN)C1=O
InChIKey: LFJKKQPLVRUFPC-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1-mediated K562 cell adhesion to fibronectin
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 401.51, ALogP 2.69, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2
InChIKey: PYVFWTPEBMRKSR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PR expressed in human T47D cells assessed as stimulation of alkaline phosphatase
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 297.38, ALogP 3.53, HBA 4, HBD 1, PSA 49.98, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OBIIIJJDTMSOQS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.59, ALogP 4.47, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: FPECFHTXABEENA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 488.03, ALogP 5.12, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: CZRAUIZNVBALPQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 467.61, ALogP 4.86, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: UPEDKGWAXYKNLY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.06, ALogP 5.51, HBA 4, HBD 0, PSA 43.86, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: DQNYAPGMAYPLKE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.65, ALogP 5.76, HBA 3, HBD 1, PSA 35.58, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DUIAUYDNVUUFBK-VHEBQXMUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 453.63, ALogP 5, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: UJSHEWCIOJAMMI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.68, ALogP 5.82, HBA 4, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIKey: WQUZZFHQRGWHPE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.62, ALogP 4.67, HBA 4, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1
InChIKey: DHRNJGBBGGOCDQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.64, ALogP 4.87, HBA 3, HBD 1, PSA 35.58, QED 0.57