lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: YWDLOFCAMIGPFH-CEUPHZNOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.71, ALogP 3.59, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3cc(F)c(F)cc3/C1=N\O)C(=O)N2
InChIKey: MWZPEWCUKPOAHS-NSWVJOTCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.29, ALogP 2.94, HBA 5, HBD 3, PSA 82.95, QED 0.42
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O
InChIKey: LGAISEPKMUXAJE-MKQKNSIWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 397.26, ALogP 3.83, HBA 5, HBD 3, PSA 82.95, QED 0.3
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3cc(F)c(F)cc3/C1=N\OCCO)C(=O)N2
InChIKey: RGSOPECOGHDZOA-PLWLMNJCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of against CDK9/cyclinT1 (unknown origin) using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate and ATP incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.34, ALogP 2.48, HBA 6, HBD 3, PSA 92.18, QED 0.43
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-BOSRLCDASA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-SBZVUBOMSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-WBXFWKJNSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OEWJVYHSFOFDFG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 336.48, ALogP 4.95, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2cccnc2)cc1
InChIKey: QSVQIHHLLRVDJT-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 364.49, ALogP 3.25, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: HSTSNSMFLYSBNP-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2cccnc2)cc1
InChIKey: NYOGZFMQQAQVDF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2ccccc2)cc1
InChIKey: CISCGIHKGUZFJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2cccnc2)cc1
InChIKey: GTWAGKHZGAJVDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.47, ALogP 3.74, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: GOEROORNWIUKPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.48, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3cccnc3)cc2)CC1
InChIKey: CUQBPGWJGDIHIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.51, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CGCTYDZLMSSYHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 351.49, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCNC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: XOCRGXOIVXCGAP-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 2.65, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADFFPFYDRNHBIT-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccn2)cc1
InChIKey: YNCZAYJXNPYUSX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccncc2)cc1
InChIKey: QLAPKEAYHOUXGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2F)cc1
InChIKey: YWJXRPRLPSIVDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 3.33, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: VQAKCAYUDLVXIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 4.28, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccc2)nn1
InChIKey: PGHGBJAQGIJUNE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: CKLRKKFHZITPIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 2.52, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: RVSCCPPOAMFEOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.67, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CN1CCN(CCCCC(=O)Nc2cc(-c3ccccc3)[nH]n2)CC1
InChIKey: NAVDSNYAYFHPSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 2.43, HBA 4, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(N3CCCCC3)nn2)cc1
InChIKey: ATJVXXWAESQOGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.13, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): c1cc2cc(-c3ccc(N4CCOCC4)nn3)ccc2[nH]1
InChIKey: LHSSCZKSNLGEIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): c1ccc(-c2ccc(N3CCOCC3)cc2)cc1
InChIKey: OOQKNFIEEJFVKS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.19, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): c1cncc(-c2ccc(N3CCCCC3)cc2)c1
InChIKey: CBOLTCLGNLMYKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.33, ALogP 3.74, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): c1ccc(-c2ccc(N3CCCCC3)cc2)cc1
InChIKey: INEPOSGVJJFFGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.35, ALogP 4.34, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cccnc3)cc2)CC1
InChIKey: YZYDWURWHLXDLO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KLZGEUFWIONWRF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.36, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccnc2)cc1
InChIKey: CWHHCUGTSVYUTG-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cc1
InChIKey: HMQISQQBRMQIBQ-ROUUACIJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.25, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-BOSRLCDASA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-SBZVUBOMSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-WBXFWKJNSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIKey: GMADWNPCEACLQD-LICLKQGHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.3, ALogP 2.13, HBA 6, HBD 1, PSA 103.06, QED 0.53
Compound (SMILES): Br.CCOC(=O)c1ccc(/N=c2\scc(C)n2CC)cc1
InChIKey: ASYSTZNYVWHDKS-YFKNTREVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.39, ALogP 3.29, HBA 5, HBD 0, PSA 43.59, QED 0.81
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RZRLAAXGGSJAGU-LPYMAVHISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.38, ALogP 3.32, HBA 6, HBD 3, PSA 133.93, QED 0.33
Compound (SMILES): Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCCCCC2)cc1
InChIKey: NRIDBKMYRRMJJH-XSFVSMFZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.4, ALogP 3.59, HBA 4, HBD 0, PSA 57.21, QED 0.64
Compound (SMILES): C/C(=N/NC(=O)c1ccc(C)s1)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: JZZQWWHBWWWTOF-WGARJPEWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.39, ALogP 5.53, HBA 5, HBD 2, PSA 79.79, QED 0.35
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C\c2cccc(Br)c2)n1
InChIKey: FOZXHQJTPSUIEJ-PXNMLYILSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.26, ALogP 3.46, HBA 6, HBD 1, PSA 63.58, QED 0.48
Compound (SMILES): CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CC(C)C
InChIKey: KHYYSODBEADYEH-YBFXNURJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.47, ALogP 4.22, HBA 6, HBD 1, PSA 63.3, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=c2\sc3nnc(-c4ccccc4Cl)n3c2=O)cc1
InChIKey: ACQINELRTJJBKZ-AQTBWJFISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.93, ALogP 3.87, HBA 6, HBD 0, PSA 50.5, QED 0.5
Compound (SMILES): Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)c(Br)c1
InChIKey: FPVBOIBRAJSZDR-LKUDQCMESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 504.22, ALogP 5.78, HBA 3, HBD 1, PSA 50.69, QED 0.41
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1CC(C)C
InChIKey: NJQRJIUOPABASE-VXLYETTFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.4, ALogP 3.23, HBA 4, HBD 2, PSA 66.62, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(/C=N/n2cnnc2)cc(C(C)(C)C)c1O
InChIKey: FLAUATAHGUNGOJ-AWQFTUOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.41, ALogP 3.46, HBA 5, HBD 1, PSA 63.3, QED 0.86
Compound (SMILES): C/C(=N/OCc1ccc(Br)cc1)c1ccccn1
InChIKey: PBNSAAZNKRYIIS-BOPFTXTBSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.18, ALogP 3.78, HBA 3, HBD 0, PSA 34.48, QED 0.64
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C)o1
InChIKey: XRUVIUMNXHNTRP-LFIBNONCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.41, ALogP 3.11, HBA 3, HBD 2, PSA 49.56, QED 0.51
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(C#N)cc1
InChIKey: DEWQGAJSFOPMMY-FMIVXFBMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.26, ALogP 1.04, HBA 6, HBD 1, PSA 116.97, QED 0.5
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)c1csc(Nc2ccc(C)cc2)n1
InChIKey: IBMOVHOVJBNVIH-MOHJPFBDSA-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 380.47, ALogP 4.57, HBA 7, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: QHFSLEHFFFZYPI-ODLFYWEKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.33, ALogP 1.26, HBA 6, HBD 2, PSA 126.59, QED 0.46
Compound (SMILES): C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccnc1
InChIKey: LYRHBDYLHIRALJ-NLRVBDNBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.48, ALogP 4.19, HBA 4, HBD 0, PSA 31.73, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: FOLNWHHWCUUGDL-OUKQBFOZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 3.91, HBA 7, HBD 2, PSA 110.53, QED 0.41
Compound (SMILES): CC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1
InChIKey: XNGGBOVUGMQDFI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.33, ALogP 4.45, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(C#N)cc1
InChIKey: ZYNTZECQTZOVFU-DJKKODMXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.17, ALogP 4.1, HBA 4, HBD 1, PSA 61.07, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GRIIRKDQOYLRDJ-ZBJSNUHESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.36, ALogP 3.61, HBA 7, HBD 0, PSA 103.92, QED 0.28
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(N)cc1
InChIKey: CRRPSFRXTYVPDC-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): CCc1ccc(CN/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: SOBZCOXJVNPSBE-VAWYXSNFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.25, ALogP 4.5, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CCc1ccc(/C(C)=N/Nc2cc(Cl)nc(C)n2)cc1
InChIKey: ZLGNLGBRUHUQRA-VXLYETTFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.78, ALogP 3.84, HBA 4, HBD 1, PSA 50.17, QED 0.53
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2cc(C)n(CC(F)(F)F)c2C)n1
InChIKey: RVOQBGDLSFMEJK-FBCYGCLPSA-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 325.34, ALogP 3.52, HBA 5, HBD 1, PSA 55.1, QED 0.69
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: DHJHXGUOVSKGMP-MHWRWJLKSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.36, ALogP 2.88, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: ISMVWHMLQIEOBE-KOEQRZSOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.54, ALogP 2.37, HBA 7, HBD 1, PSA 75.63, QED 0.45
Compound (SMILES): Cn1/c(=N/N=C/c2ccccn2)sc2ccccc21
InChIKey: UXZPTGQYQYBVQO-CDEAFOTRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.35, ALogP 2.57, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): C/N=C1/S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1C
InChIKey: NAZRLAPRFAUAEY-NIQTYAIASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): CN(C)c1ccc(/C=N/NC(N)=S)cc1[N+](=O)[O-]
InChIKey: CDTMSGWWJJZFEV-WUXMJOGZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.31, ALogP 0.83, HBA 5, HBD 2, PSA 96.79, QED 0.36
Compound (SMILES): Cc1cccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)c1
InChIKey: YCOUMGBLPYNIFQ-VIYDEIPASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.41, ALogP 1.97, HBA 3, HBD 1, PSA 49.93, QED 0.92
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1
InChIKey: JKCVGIORRWGGEN-GZTJUZNOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 2.79, HBA 3, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC)cc2)sc2c1CCCCC2
InChIKey: HWDHSWJZBUGTCI-AFUMVMLFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.55, ALogP 3.68, HBA 7, HBD 2, PSA 106.09, QED 0.23
Compound (SMILES): O=C1C(Cc2ccccc2)S/C(=N/N=C/c2ccco2)N1c1ccccc1
InChIKey: WWJBBAVZMXDREP-YAPJOUOUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.45, ALogP 4.36, HBA 5, HBD 0, PSA 58.17, QED 0.49
Compound (SMILES): S=C(N/N=C1\CCc2ccccc21)NC1CCCCC1
InChIKey: VRWJNKHRIGZIJT-OBGWFSINSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 287.43, ALogP 3.13, HBA 2, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CO/N=C/c1ccccc1OC(F)F
InChIKey: CUXWXNRROADTOB-ZMOGYAJESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.49, ALogP 2.31, HBA 8, HBD 1, PSA 115.76, QED 0.39
Compound (SMILES): O=C(CC1SC(N/N=C/c2c[nH]c3ccccc23)=NC1=O)Nc1ccccc1
InChIKey: ZSMRUORMQGSPKX-WSDLNYQXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.46, ALogP 3.12, HBA 5, HBD 3, PSA 98.71, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)/C(=N/OC(=O)c1ccc(OC)cc1)C(N)=O
InChIKey: VKCOKPWIRMBQGJ-DTQAZKPQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.29, ALogP 1.92, HBA 8, HBD 1, PSA 126.51, QED 0.31
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)Nc2ccccn2)ccc1O
InChIKey: VVFFGGFTZGIBQJ-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.3, ALogP 0.88, HBA 6, HBD 3, PSA 112.91, QED 0.44
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: WKBONCKMQBTCKE-XDJHFCHBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.39, ALogP 3.12, HBA 4, HBD 0, PSA 28.07, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NKOYTTWZDJNKOM-AFUMVMLFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.29, ALogP 4.82, HBA 4, HBD 1, PSA 67.24, QED 0.37
Compound (SMILES): N#C/C(=C(\O)Nc1cccc(Cl)c1)c1nc2ccccc2[nH]1
InChIKey: JZHIXRVDMIFDOU-FOWTUZBSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 310.74, ALogP 4.08, HBA 4, HBD 3, PSA 84.73, QED 0.5
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2cccc3c2OCCO3)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: JDOFGYNUBPZCMU-JVWAILMASA-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 538.58, ALogP 2.77, HBA 8, HBD 2, PSA 135.63, QED 0.32
Compound (SMILES): CCn1c(/C=N/c2nc3ccccc3n2C)nc2ccccc21
InChIKey: CBQBJICSSJTAOI-XDHOZWIPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.37, ALogP 3.69, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: PVIZKXRIZWZDEK-GZTJUZNOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.33, ALogP 1.79, HBA 7, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N/N=C/C2=Cc3ccccc3OC2)cc1
InChIKey: GYJFZWUZJTXRMN-VCHYOVAHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 3.26, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)C1=NNC(=O)C1C)c1cccs1
InChIKey: MYPKKJSYZZBKSJ-KPKJPENVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.31, ALogP 0.71, HBA 5, HBD 2, PSA 82.92, QED 0.62
Compound (SMILES): CCc1nnc(N/N=C/c2c(Cl)cccc2Cl)n1N
InChIKey: GDYXMEARTCXLFI-GIDUJCDVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.17, ALogP 2.31, HBA 6, HBD 2, PSA 81.12, QED 0.52
Compound (SMILES): CC/C(=C\C(=O)c1ccncc1)Nc1ccc(Br)cc1
InChIKey: TXEWYOZIGKZYNI-SDNWHVSQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.21, ALogP 4.43, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): C(=N/Nc1[nH]cnc2ncnc1-2)\c1cccs1
InChIKey: BGOIFGZUMZRGHS-SYZQJQIISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.28, ALogP 1.81, HBA 6, HBD 2, PSA 78.85, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(O)c(O)c3)CC2)cc1
InChIKey: NKBRYAKDSAIRJT-BKUYFWCQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.5, ALogP 0.86, HBA 7, HBD 3, PSA 122.54, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/c2cccc3c(O)cccc23)ccc1Cl
InChIKey: NNIXUIZSSWVKSX-VXLYETTFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.74, ALogP 4.86, HBA 4, HBD 1, PSA 75.73, QED 0.42
Compound (SMILES): Cc1ccccc1/C=N/Nc1nc2ccccc2c(=O)n1O
InChIKey: DKTAQMRMCZNXFF-LICLKQGHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 2.39, HBA 6, HBD 2, PSA 79.51, QED 0.44
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C(C)=C\c2ccco2)nnc1-c1ccccc1
InChIKey: OBVJTZIZWYNKSG-IALJSVHUSA-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 395.49, ALogP 3.86, HBA 7, HBD 1, PSA 85.31, QED 0.36
Compound (SMILES): Cc1ccc(/C(CSc2nccn2-c2ncc(C(F)(F)F)cc2Cl)=N\O)cc1
InChIKey: WYIJLEQFAWCCIN-MYYYXRDXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.85, ALogP 5.22, HBA 6, HBD 1, PSA 63.3, QED 0.26
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CSc2ccccn2)cc1
InChIKey: ACYZPUAPCIDNPP-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.41, ALogP 2.39, HBA 5, HBD 1, PSA 57.59, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc1
InChIKey: FQLNAYAQEKHXJE-WSDLNYQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.41, ALogP 3.17, HBA 4, HBD 2, PSA 73.38, QED 0.54
Compound (SMILES): O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C1COc2ccccc2O1
InChIKey: SCGMXMMBFQDFJD-IUXPMGMMSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.3, ALogP 1.59, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): Cc1nnc(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n1-c1ccccc1
InChIKey: DWUQVNSJSQCZJB-MUFRIFMGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 511.59, ALogP 4.81, HBA 8, HBD 1, PSA 89.99, QED 0.18
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C/c1cc(Br)ccc1O
InChIKey: SKNNPYXYHURHDT-IFRROFPPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.22, ALogP 1.76, HBA 6, HBD 3, PSA 109.25, QED 0.5
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C\C=N\NC(=O)c2ccncc2)O1
InChIKey: SWROKIJTBPBNIO-RZUCTFCESA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 349.39, ALogP 3.51, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: NNFHUIRZUPTECX-XNTDXEJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.41, ALogP 2.44, HBA 6, HBD 1, PSA 63.16, QED 0.69