lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)ON1CCN(C(=O)CNC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: DQAAHDNNVBJCFO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 472.55, ALogP 3.16, HBA 6, HBD 1, PSA 91.84, QED 0.57
Compound (SMILES): C[C@@]1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCN1
InChIKey: UBSNJOHDWFHFOY-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.36, ALogP 1.14, HBA 5, HBD 4, PSA 107.11, QED 0.66
Compound (SMILES): CN1CCC[C@@]1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIKey: XTPXVUSZRLMULQ-SFHVURJKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.39, ALogP 1.49, HBA 5, HBD 3, PSA 98.32, QED 0.77
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: XBDMIZPXBXWGEP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 524.54, ALogP 4.29, HBA 5, HBD 2, PSA 83.44, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(-c4ccccc4)cc(-c4ccccc4)n3)CC2)c1
InChIKey: FOQKHCZMYCAQKQ-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 562.67, ALogP 5.04, HBA 5, HBD 2, PSA 102.84, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C)C(C)C
InChIKey: NGPMIGMGKFRAJT-GSDHBNRESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.74, ALogP 3.78, HBA 6, HBD 3, PSA 114.12, QED 0.25
Compound (SMILES): CC1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCCN1
InChIKey: AWXUJSKCZCJLCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.39, ALogP 1.53, HBA 5, HBD 4, PSA 107.11, QED 0.66
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCCCC2(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)s1
InChIKey: ICPPCODEZYGZTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.57, ALogP 3.16, HBA 7, HBD 3, PSA 128.28, QED 0.49
Compound (SMILES): Cl.NC(N)=N/N=C1\c2cc(Cl)ccc2CC1Sc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: FRHJEFRVPNYWGD-BUGNPGDCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.87, ALogP 2.82, HBA 6, HBD 3, PSA 148.58, QED 0.26
Compound (SMILES): O=C(NCc1cccc(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: VTNWSYVFHWRNDS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 474.5, ALogP 5.1, HBA 3, HBD 2, PSA 49.3, QED 0.49
Compound (SMILES): CC1CCN(C(=O)c2ccc3cc(OCCC4CCCN4C)ccc3c2)CC1
InChIKey: BGOMQIUNKLIQLP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.53, ALogP 4.58, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: SZRCOQGNTQABOL-PUHATCMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.68, ALogP 2.95, HBA 7, HBD 3, PSA 106.28, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1
InChIKey: ZXVCYEJBLDNEJY-SAPNQHFASA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 343.5, ALogP 3.99, HBA 4, HBD 0, PSA 35.91, QED 0.77
Compound (SMILES): COc1ccc2[nH]c(SC3Cc4ccc(F)cc4/C3=N\N=C(N)N)nc2c1.Cl
InChIKey: FDMSGFBYVOKZJR-RSOFWHLMSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 384.44, ALogP 2.41, HBA 5, HBD 3, PSA 114.67, QED 0.36
Compound (SMILES): COc1ccc2c(c1)/C(=N\N=C(N)N)C(Sc1nc3ccccc3s1)C2.Cl
InChIKey: DVBYAOAKLKXPLE-YHLMHSEJSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 383.5, ALogP 3, HBA 6, HBD 2, PSA 98.88, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)nc(NC3CCCCC3)n2)cc1
InChIKey: ZYFPPWGZFKTNNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 2.99, HBA 6, HBD 2, PSA 109.25, QED 0.83
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)CCC(O)(Cc2ccccc2)C(=O)Nc2cc(C(=O)N[C@H](C)c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)c2)C(C)C)cc1
InChIKey: VKTFZAPICJAFFH-HWDPRNOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 831.96, ALogP 4.65, HBA 9, HBD 5, PSA 200.31, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(CCC(=O)Nc1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: VPNFLFYVDJVHQX-LYQFVSHOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 769.97, ALogP 5.11, HBA 7, HBD 5, PSA 174.01, QED 0.09
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cc(F)ccc1F)CC2
InChIKey: UPIXPUKUUGSFKW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 278.26, ALogP 2.66, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): C[C@H](Nc1cc(N2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: OLFDIWKKDJZSMO-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.88, ALogP 6.71, HBA 4, HBD 1, PSA 41.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)s1
InChIKey: UBLLAZMISDJLKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate by colorimetry
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.52, ALogP 2.72, HBA 10, HBD 4, PSA 202.78, QED 0.19
Compound (SMILES): CC(C)Oc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: JUNZBTTUERRVNR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 52556 nM (pChEMBL 4.28000020980835)
Descriptors: MW 360.36, ALogP 3.35, HBA 5, HBD 0, PSA 69.15, QED 0.84
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C(C)C)c2)cc1)C(=O)O
InChIKey: CUSRKEXXWGILRX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.58, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3ccc(C(=O)O)cc3)sc2c1
InChIKey: UAHBHKJFJJMSHN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): C[C@H](Nc1cc(C2CCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: SJNGWXSQPGKAAP-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.87, ALogP 7.38, HBA 3, HBD 1, PSA 37.81, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN)cc(-c3ccccc3)n2)CC1
InChIKey: RFEPNYMAYYBNPA-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 527.58, ALogP 1.35, HBA 8, HBD 3, PSA 164.39, QED 0.39
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCC2
InChIKey: SVBMRNITRGABIT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 346.36, ALogP 3.18, HBA 6, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCCC3)n2)cc1
InChIKey: MVDDLZDKJHVWJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 4038 nM (pChEMBL 5.389999866485596)
Descriptors: MW 386.4, ALogP 3.89, HBA 5, HBD 0, PSA 69.15, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCC3)n2)cc1
InChIKey: YECOEALYOOMIEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 400.42, ALogP 4.13, HBA 5, HBD 0, PSA 69.15, QED 0.75
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)O
InChIKey: NBVFRRBGSXLXMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.55, ALogP 5.82, HBA 5, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): COc1ccc(C2=NOC(c3noc(C)n3)C2)cc1F
InChIKey: ZRWBGDRAKBWCKO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.25, ALogP 2.39, HBA 6, HBD 0, PSA 69.74, QED 0.86
Compound (SMILES): CCCCOc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: FAPQASJFCNVTCU-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 488.86, ALogP 6.9, HBA 4, HBD 1, PSA 47.04, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCN)cc(-c3ccccc3)n2)CC1
InChIKey: NEWWJHLMKLPTDU-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 541.61, ALogP 1.74, HBA 8, HBD 3, PSA 164.39, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(CC)C(=O)N(CC)CC)cc(-c3ccccc3)n2)CC1
InChIKey: UOFMHHLNQSQNBM-BXXZMZEQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 625.72, ALogP 3.04, HBA 8, HBD 2, PSA 158.68, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC)cc(-c3ccccc3)n2)CC1
InChIKey: ILBSLTGONVJRRL-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.55, ALogP 2.05, HBA 7, HBD 3, PSA 141.17, QED 0.48
Compound (SMILES): O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1[N+](=O)[O-]
InChIKey: IWLWJYOQIYGDKH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.57, ALogP 4.81, HBA 3, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1[N+](=O)[O-]
InChIKey: AUSPPYVTMDSQME-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 346.8, ALogP 5.02, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC[C@@H](O)C1
InChIKey: CTRFGUFUXSJXQG-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 436.48, ALogP 3.24, HBA 4, HBD 2, PSA 60.74, QED 0.77
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C#N)cc1
InChIKey: GSQYHLXNIMELFG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 423.48, ALogP 4.97, HBA 5, HBD 1, PSA 94.9, QED 0.5
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIKey: SWTCOVTZHCWWLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli BL21 (DE3) by gel based assay in presence of magnesium
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.23, ALogP 3.18, HBA 5, HBD 1, PSA 93.44, QED 0.36
Compound (SMILES): Oc1ccc(C2=NOC(c3noc(C(F)(F)F)n3)C2)cc1F
InChIKey: VUBBLNMHPOQZNG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 317.2, ALogP 2.8, HBA 6, HBD 1, PSA 80.74, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: FFCLENDOXCIWMS-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 541.61, ALogP 2.07, HBA 8, HBD 3, PSA 150.4, QED 0.34
Compound (SMILES): CCN1C[C@@H](N(Cc2cc(F)ccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: LGRUXHHJUNHGRB-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.29, ALogP 4.63, HBA 3, HBD 0, PSA 47.34, QED 0.73
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: ILACFEJISPLWOY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 313.36, ALogP 3.69, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC[C@H](O)C1
InChIKey: CTRFGUFUXSJXQG-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.48, ALogP 3.24, HBA 4, HBD 2, PSA 60.74, QED 0.77
Compound (SMILES): O=C(NC[C@@H]1CCCC[C@H]1O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: GKKXKERIMABTMR-WMZHIEFXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 478.56, ALogP 4.31, HBA 4, HBD 3, PSA 69.53, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1
InChIKey: SAAYRHKJHDIDPH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.39, ALogP 4.5, HBA 4, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CNc1nc2ccc(-c3cccc(C(=O)O)c3)cc2s1
InChIKey: HYJSTCZABVAHEJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 538.46, ALogP 8.36, HBA 6, HBD 2, PSA 88.25, QED 0.22
Compound (SMILES): COc1ccc(C2=NOC(c3noc(-c4ccccc4N(C)C(=O)O)n3)C2)cc1F
InChIKey: NAARARLKPMZHMT-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.38, ALogP 3.86, HBA 7, HBD 1, PSA 110.28, QED 0.68
Compound (SMILES): CC(C)NCc1ccc2c(c1)[nH]c(=O)c1cccn12
InChIKey: DQNADOPSFIWVNE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 255.32, ALogP 2.28, HBA 3, HBD 2, PSA 49.3, QED 0.75
Compound (SMILES): O=C(NCCC1CC(c2ccc(O)c(F)c2)=NO1)C(F)(F)F
InChIKey: UCWRVTGTONITDZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 320.24, ALogP 2.09, HBA 4, HBD 2, PSA 70.92, QED 0.83
Compound (SMILES): Cc1nccn1CC(NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1
InChIKey: ZWLGQCPYBKFAIX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 550.63, ALogP 5.71, HBA 5, HBD 2, PSA 67.12, QED 0.3
Compound (SMILES): O=c1[nH]c2ccc(CNC3CC3)cc2n2cccc12
InChIKey: LHTGYYKFWBHLFV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 253.3, ALogP 2.03, HBA 3, HBD 2, PSA 49.3, QED 0.75
Compound (SMILES): O=c1[nH]c2ccc(CN3CCCCC3)cc2n2cccc12
InChIKey: UDWQFEJAUMDIKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 281.36, ALogP 2.77, HBA 3, HBD 1, PSA 40.51, QED 0.78
Compound (SMILES): O=C(NCc1ccncc1)c1ccc2c(c1)[nH]c(=O)c1cccn12
InChIKey: PJGDESUDTQSVBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 318.34, ALogP 2.11, HBA 4, HBD 2, PSA 79.26, QED 0.61
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Nc3cccc(C(=O)O)c3)cccc2c1
InChIKey: DGQWJMSTUPTWOT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 547.44, ALogP 8.95, HBA 5, HBD 2, PSA 84.59, QED 0.2
Compound (SMILES): COc1ccc(-c2nnc(CCC(=O)c3ccc(-c4ccccc4)cc3)o2)cc1OC
InChIKey: ROCQPPBVFBLOQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme-immuno assay
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 414.46, ALogP 5.24, HBA 6, HBD 0, PSA 74.45, QED 0.37
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ZMNORWFHJKAYEU-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.59, ALogP 3.29, HBA 8, HBD 3, PSA 131.94, QED 0.23
Compound (SMILES): Nc1nc2ccc(-c3ccc(F)cc3)nc2n(CC2CCCCC2)c1=O
InChIKey: BFNPJAQSOHVLRB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 352.41, ALogP 3.76, HBA 5, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): O=c1c(NCCN2CCOCC2)nc2ccc(-c3ccc(F)c(F)c3)nc2n1CC1CCCCC1
InChIKey: ZUYOZVOKOLYQCI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 483.56, ALogP 4.06, HBA 7, HBD 1, PSA 72.28, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(CN3CCCC3)ccc2n2ccnc12
InChIKey: PCURWXDHDRZERL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 268.32, ALogP 1.77, HBA 4, HBD 1, PSA 53.4, QED 0.77
Compound (SMILES): CN1CC[C@H](N(CC2CCCCC2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: NZRIVUPWBOOEBL-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.89, ALogP 4.3, HBA 3, HBD 0, PSA 30.27, QED 0.82
Compound (SMILES): C[C@H](Nc1cc(NC2CCCCCC2)nc(C(F)(F)F)n1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: GSONGNIMRFPISN-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 595.93, ALogP 8.87, HBA 4, HBD 2, PSA 49.84, QED 0.26
Compound (SMILES): CCCCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)c1
InChIKey: XYCNJYRQADKXOA-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 540.62, ALogP 3.19, HBA 7, HBD 2, PSA 138.37, QED 0.39
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(-c3ccccc3)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: JUBBZVIGYJZSSO-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 469.54, ALogP 4.66, HBA 6, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CCCCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OC(C)C)CC2)nc(-c2ccccc2)c1
InChIKey: IPLVEOARTMHRQJ-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 554.64, ALogP 3.58, HBA 7, HBD 2, PSA 138.37, QED 0.38
Compound (SMILES): Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: BNDGOTGKFXPONZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of GST-fused Cdc25B
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 425.9, ALogP 4.41, HBA 6, HBD 3, PSA 110, QED 0.41
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(CN1CCOCC1)c1ccccc1
InChIKey: LXXCGDJSCVIHPJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 555.65, ALogP 4.83, HBA 5, HBD 2, PSA 61.77, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2c(C)ccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: AXLRSENOHOPWNY-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human [125I]IL-8 from human CXCR1
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(NCCN3CCOCC3)c(=O)n(CC3CCCCC3)c2n1
InChIKey: HYXSOCPVVNKWLZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.59, ALogP 3.39, HBA 9, HBD 1, PSA 98.31, QED 0.57
Compound (SMILES): CN(CC1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: CVUXESFCUHCXHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 436.58, ALogP 4.55, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): NCC1CCN(c2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCN(C(=O)OCCC4CCCC4)CC3)nc(-c3ccccc3)c2)CC1
InChIKey: FZWFTTQDIUWUHE-LJAQVGFWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 648.8, ALogP 3.75, HBA 8, HBD 3, PSA 158.4, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCN(CCN(C)C)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: FKGVMOBIDGZEDY-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 623.75, ALogP 1.7, HBA 9, HBD 2, PSA 138.86, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: NLOHKOHYPSACEM-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 566.66, ALogP 1.94, HBA 8, HBD 3, PSA 158.4, QED 0.41
Compound (SMILES): CC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(=O)(=O)Cc1ccccc1)C2
InChIKey: HCWWAAMQYOFKCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 401.58, ALogP 3.77, HBA 4, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): COc1ccc(Cn2c(N3CCC(NCC4CCOCC4)CC3)nc3ccccc32)cc1
InChIKey: NMEALLMQARPNTN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells at 37 degC by liquid scintillation assay
Measurement: Ki = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 434.58, ALogP 4.08, HBA 6, HBD 1, PSA 51.55, QED 0.61
Compound (SMILES): CC(Oc1cc(-c2cnc3cc(CO)ccn23)sc1C(N)=O)c1ccccc1Cl
InChIKey: KVKSYIHBOFOTSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 427.91, ALogP 4.45, HBA 6, HBD 2, PSA 89.85, QED 0.48
Compound (SMILES): N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(Cc3ccccn3)C2)cc1Cl
InChIKey: NNTNLZUSLGNCIJ-QFIPXVFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.37, ALogP 5.54, HBA 4, HBD 0, PSA 43.16, QED 0.51
Compound (SMILES): O=C(CC(S)C(F)(F)F)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JHEKOWDFMNIEBV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorimetry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.36, ALogP 2.53, HBA 3, HBD 4, PSA 82.19, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1
InChIKey: TXZUNXUVCNXSRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 394.56, ALogP 4.49, HBA 3, HBD 0, PSA 41.37, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccccc3)n2)cc1
InChIKey: LJNRMZTVMWCJOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.42, ALogP 4.18, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: SOVUYZOWFFJUCQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.44, ALogP 4.49, HBA 5, HBD 1, PSA 71.95, QED 0.66
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3c(C)noc3C)nc21
InChIKey: FYFBFMCDHXMPMA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 456.55, ALogP 2.23, HBA 10, HBD 1, PSA 107.54, QED 0.46
Compound (SMILES): O=C1CCCCN1C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LUSFVKKEBIMJTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells at 37 degC by liquid scintillation assay
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 406.51, ALogP 4.21, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccccc3Cl)cc2)C[C@H](C)O1
InChIKey: SVOMPGJXLBPDSU-GASCZTMLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 422.93, ALogP 3.07, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)C[C@H](C)O1
InChIKey: SQZWJDXCUYQULP-OKILXGFUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2631 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.92, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CC(C)CNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: WQFHNQKQKPQMRG-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 487.87, ALogP 6.79, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CC(C)(C)c1nc2c(n1CC1CC1)CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: WEKDKLBOHJXBIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.52, ALogP 3.34, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)CO)cc1Cl
InChIKey: RQZOGSGNDJUFMB-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 499.04, ALogP 4.82, HBA 7, HBD 3, PSA 101.88, QED 0.31
Compound (SMILES): CCCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: DMAQGXIFTLZFRD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.4, ALogP 3.78, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): CCCCNc1nc(-c2ccc(S(N)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: CXCYSZHREGZWQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.39, ALogP 3.02, HBA 5, HBD 2, PSA 97.97, QED 0.76
Compound (SMILES): O=C(O)[C@H]1N[C@@H]1C(=O)O
InChIKey: IFCCPDAHQDGHMH-LWMBPPNESA-N
Target: Fumarate hydratase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P10173
Assay: Inhibition of pig heart fumarase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 131.09, ALogP -1.5, HBA 3, HBD 3, PSA 96.54, QED 0.4
Compound (SMILES): CN(CC1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LSOVNGNFKVHURS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 434.6, ALogP 5.7, HBA 4, HBD 0, PSA 24.3, QED 0.5
Compound (SMILES): CNC1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LDMXQNXCFMLIER-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: Ki = 6664 nM (pChEMBL 5.179999828338623)
Descriptors: MW 338.43, ALogP 3.41, HBA 4, HBD 1, PSA 33.09, QED 0.79
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: LVWCYWKEBPDQNM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.96, ALogP 4.27, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCCCNc1nccc(-c2cc(C(=O)NCCCc3cccnc3)c(=O)[nH]n2)n1
InChIKey: HCWKPWGUFOHZFP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.48, ALogP 2.2, HBA 7, HBD 3, PSA 125.55, QED 0.44
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc31)N(C)S(=O)(=O)CC2
InChIKey: NWYPYVAFLQQNQH-WIOPSUGQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.66, ALogP 2.44, HBA 6, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCF)cc13)N(C)S(=O)(=O)CC2
InChIKey: KDQRIUPZQXCNKH-LADGPHEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.64, ALogP 2.24, HBA 6, HBD 3, PSA 103.67, QED 0.36
Compound (SMILES): Cc1n[nH]c2sc3c(=O)[nH]c(-c4ccccc4)nc3c12
InChIKey: ACNXIOBSPPJVLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 282.33, ALogP 2.84, HBA 4, HBD 2, PSA 74.43, QED 0.56
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2N2CCCC2)cn1
InChIKey: OBMVEORXOLGZKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 342.79, ALogP 3.25, HBA 5, HBD 2, PSA 93.94, QED 0.89
Compound (SMILES): Nc1nc2cccc(-c3ccc4c(c3)Nc3ccc(CCOc5ccc(N6CCOCC6)cc5)cc3NC4=O)c2o1
InChIKey: PGODFXRWPCRNNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 547.62, ALogP 5.84, HBA 8, HBD 3, PSA 114.88, QED 0.24
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2C[C@H](O)[C@@H](O)C2)cn1
InChIKey: URMCAXGZEZUWEG-KBPBESRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.8, ALogP 1.91, HBA 7, HBD 4, PSA 140.39, QED 0.63
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): C=CCN1C(=O)NC(=O)/C1=C/c1c[nH]c2ncccc12
InChIKey: QWZSCKSRYWNNCR-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.28, ALogP 1.64, HBA 3, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2
InChIKey: UHXSMHRHMWNZNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 374.4, ALogP 3.85, HBA 6, HBD 3, PSA 92.35, QED 0.6
Compound (SMILES): O=C1Nc2cc(CCOc3ccc(N4CCOCC4)cc3)ccc2Nc2cc(-c3ccc(O)cc3)ccc21
InChIKey: PTZNGDAUBAPPQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 507.59, ALogP 5.83, HBA 6, HBD 3, PSA 83.06, QED 0.3
Compound (SMILES): CN1CCC(NCc2ccc3c(c2)Cc2c(-c4ccc(F)cc4)n[nH]c2-3)CC1
InChIKey: SDOIFYVQJQEAFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.48, ALogP 3.97, HBA 3, HBD 2, PSA 43.95, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)c2ccncc21
InChIKey: XOGDMPWCKAPBRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 545.64, ALogP 6.01, HBA 7, HBD 2, PSA 80.65, QED 0.27
Compound (SMILES): CN(c1ccc2c(c1)Cc1c(-c3ccoc3)n[nH]c1-2)[C@H]1CC[C@H](O)CC1
InChIKey: XHSJMPPBEZWNBF-JCNLHEQBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.43, ALogP 3.98, HBA 4, HBD 2, PSA 65.29, QED 0.59
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)N(C)C)cc2NC3=O)ccc1[N+](=O)[O-]
InChIKey: FDMSWGUJFDPKLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.46, ALogP 4.21, HBA 6, HBD 2, PSA 113.81, QED 0.45
Compound (SMILES): COc1cc2c(cc1OCCCN1CCOCC1)C(=O)c1c(-c3ccccc3)n[nH]c1-2
InChIKey: VPSCMOGEPUPFCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.48, ALogP 3.4, HBA 6, HBD 1, PSA 76.68, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cncc(OC(C)CN(C)C)n1
InChIKey: GIAYFZLMPSVQDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.85, ALogP 3.11, HBA 6, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)cc1
InChIKey: BFITWOKYIRYNIH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.48, ALogP 7.28, HBA 3, HBD 4, PSA 95.83, QED 0.15
Compound (SMILES): NCc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)cc1
InChIKey: RDNOLDWOMGZBPI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.5, ALogP 7.16, HBA 3, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)c1
InChIKey: DUHZDYCVHMCXFU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 604.61, ALogP 6.99, HBA 4, HBD 4, PSA 102.15, QED 0.14
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIKey: KHXQFTMLDRTUBS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.57, ALogP 8.33, HBA 3, HBD 3, PSA 79.04, QED 0.22
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cc([N+](=O)[O-])cc2ccccc12
InChIKey: ZHLSZCLBXHYDOR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 380.31, ALogP 3.2, HBA 5, HBD 2, PSA 138.05, QED 0.4