lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CN(C)C)NC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VDPJIGRDFSBMRA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.51, ALogP 2.9, HBA 6, HBD 2, PSA 74.56, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(CN2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c1
InChIKey: OCGRKXTZCDIWNE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 525.7, ALogP 3.61, HBA 5, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): COCCCNC(=O)c1cccc(CN2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c1
InChIKey: QSAOZDKFQFDNNG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.65, ALogP 2.4, HBA 6, HBD 1, PSA 78.01, QED 0.51
Compound (SMILES): CCCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(C)C)cccc21
InChIKey: MOXNEMZQUOGGGH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 334.51, ALogP 6.75, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(C)C)cccc21
InChIKey: ATQVFYJQUOHYPA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 336.48, ALogP 5.6, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cc(-c5ccccc5)no4)cc3)NC(=O)NC1=O)C2
InChIKey: NVWXOYMJYWFJGW-NDEPHWFRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.51, ALogP 3.71, HBA 6, HBD 2, PSA 113.77, QED 0.4
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc([C@]2(CN3Cc4ccc(F)cc4C3=O)NC(=O)NC2=O)cc1
InChIKey: AQOFRQLPFVJDJX-SANMLTNESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 497.49, ALogP 2.37, HBA 7, HBD 2, PSA 122.11, QED 0.41
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: BBXDZDQHRJCMJF-IOPUJYQWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST1 receptor expressed in CHO cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 981.16, ALogP -0.85, HBA 12, HBD 13, PSA 332.22, QED 0.05
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: ZDYMYZXEVMIEDE-AKXWXSMUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST1 receptor expressed in CHO cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1147.34
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: ZDYMYZXEVMIEDE-NJUNGNAGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST1 receptor expressed in CHO cells by autoradiography
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1147.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: PFQRIFACFSEBLD-IJROBSLXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST1 receptor expressed in CHO cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1031.22
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: WONGGRZRHAXATC-OAGVYRHSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST1 receptor expressed in CHO cells by autoradiography
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1043.24
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: WONGGRZRHAXATC-CCUOWPAZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST1 receptor expressed in CHO cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1043.24
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: JYKMELCLGQMDDG-OJKZWRJASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST1 receptor expressed in CHO cells by autoradiography
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1197.4
Compound (SMILES): O=C1N=C(Nc2cccc(C(F)(F)F)c2)S/C1=C\c1cccnc1
InChIKey: NJMIKBJSWJTZPE-QPEQYQDCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.34, ALogP 4.18, HBA 4, HBD 1, PSA 54.35, QED 0.83
Compound (SMILES): C=C(C)Cn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIKey: VWHKMIMNGUMZLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.52, ALogP 3.15, HBA 8, HBD 0, PSA 70.42, QED 0.34
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: IFFHPDKLLFCYAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.6, ALogP 2.95, HBA 9, HBD 0, PSA 80.79, QED 0.41
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: SVBRTHGICYDAAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 483.62, ALogP 3.01, HBA 9, HBD 0, PSA 80.79, QED 0.38
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc3occc3c2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: HUDWMNWXZIMODJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.57, ALogP 4.12, HBA 7, HBD 0, PSA 63.22, QED 0.45
Compound (SMILES): Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1
InChIKey: LQALSCMEAQLXJH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.99, ALogP 4.02, HBA 6, HBD 0, PSA 50.08, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cccc(F)n1
InChIKey: GLUYPOGPLCBWGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 405.84, ALogP 3.93, HBA 4, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccncn1
InChIKey: GJLFDWIIHKYOMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.84, ALogP 3.18, HBA 5, HBD 2, PSA 101.05, QED 0.7
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc([S+](C)[O-])cc3)ccc12
InChIKey: AAJXFZWRBGYHQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.4, ALogP 2.89, HBA 4, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)cc1
InChIKey: PQAXOSDTZBEMPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.36, ALogP 2.51, HBA 4, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc12
InChIKey: XMFPSQZAOMEYBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.43, ALogP 2.62, HBA 5, HBD 1, PSA 79.7, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)ccc1O
InChIKey: GRUTUHCQUJCYQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.34, ALogP 3.17, HBA 4, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)cc1
InChIKey: YIPRXXBVSCVEGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.36, ALogP 3.11, HBA 4, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn2-c2ccccc2Cl)cc1
InChIKey: HEQBRNRPSZETFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.966 nM (pChEMBL 9.020000457763672)
Descriptors: MW 604.95, ALogP 7.74, HBA 8, HBD 0, PSA 74.31, QED 0.19
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: OVNVZWSCIAIPJL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 30 mins
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 554.91, ALogP 6.41, HBA 8, HBD 0, PSA 74.31, QED 0.25
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccccc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)s2)CC1
InChIKey: GBSPUQPJFMNDMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.992 nM (pChEMBL 9)
Descriptors: MW 606.86, ALogP 6.71, HBA 8, HBD 0, PSA 74.31, QED 0.21
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: LKTNUBYKRRIGJO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.03, ALogP 4.2, HBA 6, HBD 1, PSA 67.98, QED 0.46
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2nc(OCCCN3CCCCC3)cc2c1=O
InChIKey: RBBMWSPNPSCSOC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.02, ALogP 3.6, HBA 7, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc(C(=O)NCCCn3ccnc3)c(C)[se]2)ccc1O
InChIKey: AGSKZXXBLIFJCE-HAHDFKILSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.5
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2/C1=C/c1ccc[se]1
InChIKey: GYOLOVQKSUIRDS-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.28
Compound (SMILES): Cc1ccc(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)[se]1
InChIKey: XPHOUGXEQIZWEW-WQRHYEAKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 380.31
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2/C1=C/c1ccc(C(=O)O)[se]1
InChIKey: GVCIUGBZEQYDOE-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 410.29
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)cc1C(=O)O
InChIKey: DRTQODWTLWSVDS-ZDLGFXPLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.31
Compound (SMILES): CC(=O)NC(C)COc1ccccc1
InChIKey: RDVYHNJKFJYPLN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 193.25, ALogP 1.59, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(=O)N[C@H](C)COc1ccccc1
InChIKey: RDVYHNJKFJYPLN-SECBINFHSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 193.25, ALogP 1.59, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](C)COc1ccccc1
InChIKey: RDVYHNJKFJYPLN-VIFPVBQESA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 193.25, ALogP 1.59, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1cccc(OCC(C)NC(C)=O)c1
InChIKey: BRRIQEQFTZEKLI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(OC[C@@H](C)NC(C)=O)c1
InChIKey: BRRIQEQFTZEKLI-SECBINFHSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(OC[C@H](C)NC(C)=O)c1
InChIKey: BRRIQEQFTZEKLI-VIFPVBQESA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(SCC(C)NC(C)=O)c1
InChIKey: BTZZPTZDAHOEMB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(SC[C@@H](C)NC(C)=O)c1
InChIKey: BTZZPTZDAHOEMB-SECBINFHSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(SC[C@H](C)NC(C)=O)c1
InChIKey: BTZZPTZDAHOEMB-VIFPVBQESA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccnc3)c2)o1)C1CCCCC1
InChIKey: VFNUDCNRXNRCQE-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 474.56, ALogP 3.7, HBA 5, HBD 3, PSA 113.33, QED 0.46
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccncc3)c2)o1)C1CCCCC1
InChIKey: WPLPIXLPJPHSQR-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.56, ALogP 3.7, HBA 5, HBD 3, PSA 113.33, QED 0.46
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccncn3)c2)o1)C1CCCCC1
InChIKey: KCFVQFHCAXDOGF-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.55, ALogP 3.09, HBA 6, HBD 3, PSA 126.22, QED 0.46
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C)n3)c2)o1)C1CCCCC1
InChIKey: KABNCEKFOYZBNB-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.59, ALogP 4, HBA 5, HBD 3, PSA 113.33, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: BDKNLPOMCCBPEW-QFIPXVFZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.58, ALogP 3.92, HBA 6, HBD 1, PSA 65.77, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N1CCC[C@@H]1CN1CCCC1
InChIKey: BDKNLPOMCCBPEW-JOCHJYFZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.58, ALogP 3.92, HBA 6, HBD 1, PSA 65.77, QED 0.6
Compound (SMILES): O=C(NC[C@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VDTACYBUGLTWCI-GOSISDBHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 2.7, HBA 6, HBD 3, PSA 83.35, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1CCCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VCULOSHGZWNQPI-IBGZPJMESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.52, ALogP 3.09, HBA 6, HBD 3, PSA 83.35, QED 0.56
Compound (SMILES): CCCCn1c(-c2ccc(C(C)C)cc2)nc2c(OC)cccc21
InChIKey: LVJOETHJNLSUOP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.45, ALogP 5.64, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2ccccc21
InChIKey: BCHYEWCWCDDPST-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 294.4, ALogP 4.47, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2cccc(OC)c21
InChIKey: ZDBDPZNBKHBJNJ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.42, ALogP 4.48, HBA 4, HBD 0, PSA 36.28, QED 0.67
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2cccc(C)c21
InChIKey: YJNOCIALSZQSDZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 308.43, ALogP 4.78, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(OC)ccc(C)c21
InChIKey: LPXOIVPEAIADKS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.45, ALogP 4.79, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Cl)ccc(OC)c21
InChIKey: NLHSJSORPMHZAS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.87, ALogP 5.14, HBA 4, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)c(C)c1
InChIKey: VKPGPBCFBQHVAQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.42, ALogP 2.76, HBA 6, HBD 1, PSA 94.2, QED 0.76
Compound (SMILES): Clc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCCN(C2CCC2)CC1
InChIKey: HIRXBKGMDOMISH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 436.99, ALogP 4.02, HBA 6, HBD 0, PSA 50.08, QED 0.58
Compound (SMILES): FC(F)Oc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCCN(C2CCC2)CC1
InChIKey: KDPARHGIXGQWED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 1891 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.55, ALogP 3.97, HBA 7, HBD 0, PSA 59.31, QED 0.5
Compound (SMILES): FC(F)Oc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1
InChIKey: DTWGUIFZDLYNPR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.55, ALogP 3.97, HBA 7, HBD 0, PSA 59.31, QED 0.5
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: YXHNMZCROMDHJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.55, ALogP 3.37, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1nccs1
InChIKey: WEIFSKPMICJQOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.88, ALogP 3.85, HBA 5, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccsc1
InChIKey: ZASNKCQMORAXHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.89, ALogP 4.45, HBA 4, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CN(c1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)c2ccncn2)cc1
InChIKey: KUNXGLVWEOQNCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 402.86, ALogP 3.21, HBA 5, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CN(c1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)c2nccs2)cc1
InChIKey: ZMAXDGACGSGTHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.9, ALogP 3.87, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1OC
InChIKey: WUPKQCAFDJBBKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.46, ALogP 3.15, HBA 6, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)cc1
InChIKey: NAHKUGXSCFOSQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.39, ALogP 2.9, HBA 4, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(C#N)cc3)ccc12
InChIKey: IKBUFWUQZVXXDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.32, ALogP 3.02, HBA 4, HBD 1, PSA 73.95, QED 0.59
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccccc3N)ccc12
InChIKey: HTXSNHZPVGVZJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 290.33, ALogP 2.73, HBA 4, HBD 2, PSA 76.18, QED 0.53
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(CN4CCNCC4)cc3)ccc12
InChIKey: OOJBJQUQEZPXMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.46, ALogP 2.56, HBA 5, HBD 2, PSA 65.43, QED 0.58
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CN4CCNCC4)c3)ccc12
InChIKey: XKYDSGQTSKYYNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.46, ALogP 2.56, HBA 5, HBD 2, PSA 65.43, QED 0.58
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC(=O)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: YXQLLKVLLLAJPD-UHFFFAOYSA-M
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B expressed in Escherichia coli BL21(DE3) cells using MU-(GlcNAc)2 as a substrate assessed as inhibition constant incubated for 25 mins by dixon plot analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.45, ALogP 4.31, HBA 5, HBD 0, PSA 57.87, QED 0.28
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccccc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: SFTBPHUNHQDXPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.848 nM (pChEMBL 9.069999694824219)
Descriptors: MW 620.89, ALogP 7.1, HBA 8, HBD 0, PSA 74.31, QED 0.2
Compound (SMILES): FC(F)(F)c1ccccc1-n1nc(-c2nnc(C3(C(F)(F)F)CCC3)s2)c(Cn2cncn2)c1-c1ccc(Br)cc1
InChIKey: ZBOHSYQKKYWMMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 654.44, ALogP 7.46, HBA 8, HBD 0, PSA 74.31, QED 0.18
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2ccccc2Cl)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: UNLSEELNICLYTN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.03, ALogP 4.2, HBA 6, HBD 1, PSA 67.98, QED 0.46
Compound (SMILES): COc1cccc(-c2cn3cc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: CKFALHWLBDUMCP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 480.61, ALogP 3.56, HBA 7, HBD 1, PSA 77.21, QED 0.45
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(F)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: VCVMGJBANYHHBK-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.57, ALogP 3.69, HBA 6, HBD 1, PSA 67.98, QED 0.49
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2ccc(F)c(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: QIVLYOBLWZRFOG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin 1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced intracellular calcium mobilization by FLPR assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.02, ALogP 4.34, HBA 6, HBD 1, PSA 67.98, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)[se]1
InChIKey: PCRJANRLBHMSHT-ZHZULCJRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 480.43
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)[se]1
InChIKey: KCHMPFZLZKRPSE-JWGURIENSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 508.48
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2/C1=C/c1ccc(C(=O)NCCN2CCCC2)[se]1
InChIKey: RWCXUDCEAHILBE-JWGURIENSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 506.46
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2/C1=C/c1ccc(C(=O)NCCN2CCCCO2)[se]1
InChIKey: UMFXFHZPSIQIFF-JWGURIENSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 522.46
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccc(N)c3)nc21
InChIKey: KPPCYCBOIJNKQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.31, ALogP 4.5, HBA 6, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(NCc3cccc(N)c3)nc21
InChIKey: MIKVHRXBSAAOAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.86, ALogP 3.84, HBA 6, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): CC(=O)NC(C)CSc1ccccc1
InChIKey: DCKGVDQXKBHNLI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 209.31, ALogP 2.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(=O)N[C@H](C)CSc1ccccc1
InChIKey: DCKGVDQXKBHNLI-SECBINFHSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 209.31, ALogP 2.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)CSc1ccccc1
InChIKey: DCKGVDQXKBHNLI-VIFPVBQESA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 209.31, ALogP 2.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CCCCC1
InChIKey: ZDZKYWBMWYAZMM-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 542.56, ALogP 4.72, HBA 5, HBD 3, PSA 113.33, QED 0.38
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ncccc3C)c2)o1)C1CCCCC1
InChIKey: OXUKYMIWWZCKSD-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.59, ALogP 4, HBA 5, HBD 3, PSA 113.33, QED 0.44
Compound (SMILES): CCc1cncc(C(=O)NCc2cccc(-c3ccc(C(=O)N[C@@H](C(=O)NC)C4CCCCC4)o3)c2)c1
InChIKey: CSSYENOYWSXNTO-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.62, ALogP 4.26, HBA 5, HBD 3, PSA 113.33, QED 0.4
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(Cl)c3)c2)o1)C1CCCCC1
InChIKey: YBMWZGDSDMFQPD-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.01, ALogP 4.35, HBA 5, HBD 3, PSA 113.33, QED 0.39
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: IUTRAWUFJOFGJK-FQEVSTJZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.55, ALogP 3.43, HBA 6, HBD 2, PSA 74.56, QED 0.59
Compound (SMILES): CN1CCC[C@H]1CNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: DQIQHKBHZHFFDX-IBGZPJMESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.52, ALogP 3.04, HBA 6, HBD 2, PSA 74.56, QED 0.63
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)ccc(OC)c21
InChIKey: MUNWQWHRPBVEMS-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.32, ALogP 5.24, HBA 4, HBD 0, PSA 36.28, QED 0.56
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)ccc(OC)c21
InChIKey: ZZZVTUIMONYHOU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.32, ALogP 5.09, HBA 4, HBD 0, PSA 36.28, QED 0.49
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)ccc(OC)c21
InChIKey: LFDRKPLIINWLLV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.42, ALogP 5.5, HBA 4, HBD 0, PSA 36.28, QED 0.56
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(OC)ccc(OC)c21
InChIKey: BEFGZKDRCHBNNO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 354.45, ALogP 4.49, HBA 5, HBD 0, PSA 45.51, QED 0.63
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(OC)ccc(Cl)c21
InChIKey: XVOKWPCJXXJPPO-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in hamster fibroblasts assessed as inhibition of calcium mobilization
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 358.87, ALogP 5.14, HBA 4, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): CCN(c1ccc(C(=O)O)cn1)c1ccc2c(C(F)(F)F)cc(=O)n(CC)c2n1
InChIKey: XRRDAXRUPAOLDW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in human COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.36, ALogP 3.69, HBA 6, HBD 1, PSA 88.32, QED 0.7
Compound (SMILES): CCN(c1ccc(C(=O)O)cn1)c1ccc2c(C(F)(F)F)cc(=O)n(C)c2n1
InChIKey: OWULAYJCSWMSCZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in human COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.34, ALogP 3.2, HBA 6, HBD 1, PSA 88.32, QED 0.73
Compound (SMILES): CCN(c1ccc(C(=O)O)cn1)c1ccc2c(C(F)(F)F)cc(=O)n(CC(C)C)c2n1
InChIKey: ISCGHCZUGBQFCH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha expressed in human COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.42, ALogP 4.32, HBA 6, HBD 1, PSA 88.32, QED 0.62
Compound (SMILES): CC(C)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: FVQLJCRDLNBHPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.63, ALogP 4.49, HBA 6, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: QYKAETBOAVOBMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 470.54, ALogP 4.39, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): CCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: UOQMGXSTRBOUDI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.6, ALogP 3.77, HBA 7, HBD 0, PSA 59.31, QED 0.53
Compound (SMILES): FC(F)Oc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: RPLYDYPWEMEQSL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.55, ALogP 3.97, HBA 7, HBD 0, PSA 59.31, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)c(Cl)c1)c1ccccn1
InChIKey: IXHCGJXBIHHIEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.29, ALogP 4.44, HBA 4, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccn1
InChIKey: VBMDLPDZHJPCFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.29, ALogP 4.44, HBA 4, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Cc2ccccc2Cl)cc1)c1ccccn1
InChIKey: APCHCMVJUVMQNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.86, ALogP 3.96, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CS(=O)(=O)c2ccccc2Cl)cc1)c1ccccn1
InChIKey: WAWJOPVEBNGYSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.86, ALogP 3.96, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(CN4CCN(C)CC4)cc3)ccc12
InChIKey: DBUJQRALRKDCPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.49, ALogP 2.9, HBA 5, HBD 1, PSA 56.64, QED 0.59
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(CN4CCOCC4)cc3)ccc12
InChIKey: RBNFNKAFYAOLKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.44, ALogP 2.98, HBA 5, HBD 1, PSA 62.63, QED 0.6
Compound (SMILES): CNCc1ccc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)cc1
InChIKey: JGWGGEAYCCMUQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 318.38, ALogP 2.87, HBA 4, HBD 2, PSA 62.19, QED 0.61
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(CC#N)cc3)ccc12
InChIKey: UUDDIRQFAAVPIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.35, ALogP 3.22, HBA 4, HBD 1, PSA 73.95, QED 0.62