lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1ccc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)cc1
InChIKey: KCGGHEHJRIHNQH-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 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 319.36, ALogP 3.3, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIKey: UHPXVJSRPCHXBM-SOFGYWHQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.35, ALogP 2.17, HBA 6, HBD 1, PSA 87, QED 0.58
Compound (SMILES): Cn1c([C@@H]2C[C@H](F)CN2C2CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: BGZBLIWCOTUAQD-ZFWWWQNUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.42, ALogP 1.8, HBA 6, HBD 2, PSA 87.46, QED 0.79
Compound (SMILES): Cn1c([C@@H]2C[C@H](F)CN2Cc2ccon2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: YWYHIDAJZXGQKF-HOCLYGCPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.43, ALogP 1.83, HBA 8, HBD 2, PSA 113.49, QED 0.6
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2ccc(F)c(C(F)(F)F)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: YTEURPJLCXGDCT-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.57, ALogP 4.71, HBA 6, HBD 1, PSA 67.98, QED 0.32
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cc(Cl)ccc2F)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: OZFQIBCAEVCCTF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 503.02, ALogP 4.34, HBA 6, HBD 1, PSA 67.98, QED 0.44
Compound (SMILES): Cc1ccc(Cl)cc1-c1cn2cc(OCCCN3CCCCC3)cc2c(=O)n1CC(=O)NC(C)C
InChIKey: QCPBJBPZEQDHDW-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 499.06, ALogP 4.51, HBA 6, HBD 1, PSA 67.98, QED 0.44
Compound (SMILES): COc1cccc(-c2cn3nc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: YLWJBLIXFWENLC-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 481.6, ALogP 2.95, HBA 8, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): O=C1Nc2cc(-c3ccc(O)cc3)ccc2/C1=C/c1ccc(C(=O)NCCCn2ccnc2)[se]1
InChIKey: GOYZXJKCQQKKCI-JCMHNJIXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.45
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)cc1C(=O)NCCN(C)C
InChIKey: RLRHICABIJSJDN-HMAPJEAMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 494.45
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)[se]c1C
InChIKey: ZIRRSZPDVUIOGK-JLPGSUDCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 522.51
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)cc1C(=O)NCCN1CCCC1
InChIKey: CNCJCVYGTMGSLE-JLPGSUDCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 520.49
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)cc2cnc(NCc3cccc(N)c3)nc21
InChIKey: INSHNCACNSMLHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.42, ALogP 3.19, HBA 6, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): Cn1c(=O)c(-c2c(F)cccc2F)cc2cnc(NCc3cccc(N)c3)nc21
InChIKey: CKRUVOWUUADMOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.4, ALogP 3.47, HBA 6, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): Cn1c(=O)c(-c2ccccc2Br)cc2cnc(NCc3cccc(N)c3)nc21
InChIKey: XRICZAYMCVEQRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.31, ALogP 3.95, HBA 6, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): CSc1cccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: SXMJIOORJPONJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.39, ALogP 5.64, HBA 6, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(Cl)n3)c2)o1)C1CCCCC1
InChIKey: YHYQKTVBLLJOLF-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.99, ALogP 3.74, HBA 6, HBD 3, PSA 126.22, QED 0.4
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C1CCCCC1
InChIKey: KSDVJZGHORKLKZ-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 543.55, ALogP 4.11, HBA 6, HBD 3, PSA 126.22, QED 0.39
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C(C)C
InChIKey: HBDMNZVLMCFFFF-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.49, ALogP 3.79, HBA 5, HBD 3, PSA 113.33, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CC1
InChIKey: LNCWODREMUZEFC-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.48, ALogP 3.54, HBA 5, HBD 3, PSA 113.33, QED 0.44
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)ccc(Br)c21
InChIKey: LRQUOLCQCSIEAK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.19, ALogP 6, HBA 3, HBD 0, PSA 27.05, QED 0.48
Compound (SMILES): COc1ccc(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCN(C)C)c12
InChIKey: PIYMSTBXDZOMDH-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.36, ALogP 5.16, HBA 4, HBD 0, PSA 30.29, QED 0.56
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C)ccc(OC)c21
InChIKey: GTCBKQYEIMUGSC-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.45, ALogP 4.79, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): CCCn1c(-c2ccc(C(C)C)cc2)nc2c(C)ccc(OC)c21
InChIKey: YIRDIZCNLFGHNH-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.45, ALogP 5.55, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): COc1ccc(Br)c2nc(-c3ccc(C(C)C)cc3)n(CC(=O)N(C)C)c12
InChIKey: KNMAUMNVOMJGPE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.35, ALogP 4.69, HBA 4, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): FC(F)(F)Oc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: BUTHKUNDVNBKIW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 486.54, ALogP 4.27, HBA 7, HBD 0, PSA 59.31, QED 0.5
Compound (SMILES): Clc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: KXQPTOZBRGBQFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.99, ALogP 4.02, HBA 6, HBD 0, PSA 50.08, QED 0.58
Compound (SMILES): Brc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: ZSCVGTSJQUZNJI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 481.44, ALogP 4.13, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): NC(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: PWLXRAWDJFFABG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.57, ALogP 2.47, HBA 7, HBD 1, PSA 93.17, QED 0.6
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CO)c3)ccc12
InChIKey: MVZJKIXWAVNGOX-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 305.34, ALogP 2.64, HBA 4, HBD 2, PSA 70.39, QED 0.6
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(CO)cc3)ccc12
InChIKey: UFXPFOWBHCRZEX-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 = 10 nM (pChEMBL 8)
Descriptors: MW 305.34, ALogP 2.64, HBA 4, HBD 2, PSA 70.39, QED 0.6
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccccc3CO)ccc12
InChIKey: JLSGSESEQCTASV-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 305.34, ALogP 2.64, HBA 4, HBD 2, PSA 70.39, QED 0.6
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccncc3)ccc12
InChIKey: PKZCGWBROCHAKF-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 276.3, ALogP 2.55, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3cccnc3)ccc12
InChIKey: MZMCWYKOCNWNJK-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.3, ALogP 2.55, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3cnccn3)ccc12
InChIKey: KFTPBQKHHFAIMC-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 277.29, ALogP 1.94, HBA 5, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: NBBLWTOHJFZTMU-KBPBESRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.39, ALogP 1.19, HBA 6, HBD 2, PSA 104.53, QED 0.79
Compound (SMILES): COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: QBJQWIQAJVYVTJ-STQMWFEESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.39, ALogP 1.41, HBA 7, HBD 2, PSA 113.76, QED 0.77
Compound (SMILES): CN(C)C(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: PSMBVVQBAVEJQO-KBPBESRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.43, ALogP 1.32, HBA 6, HBD 2, PSA 107.77, QED 0.75
Compound (SMILES): Cn1c([C@@H]2C[C@H](F)CN2S(C)(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: DUQLQAPYMYISEO-STQMWFEESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.44, ALogP 0.6, HBA 7, HBD 2, PSA 121.6, QED 0.7
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2ccc(F)c(C(F)(F)F)c2)cn2nc(OCCCN3CCCCC3)cc2c1=O
InChIKey: HSGKWJPZSGUDTI-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 537.56, ALogP 4.1, HBA 7, HBD 1, PSA 80.87, QED 0.33
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2ccc(F)c(Cl)c2)cn2nc(OCCCN3CCCCC3)cc2c1=O
InChIKey: YNKPWSNBOYIQAJ-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.01, ALogP 3.73, HBA 7, HBD 1, PSA 80.87, QED 0.45
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(OC(F)(F)F)c2)cn2nc(OCCCN3CCCCC3)cc2c1=O
InChIKey: DUOJMHABASBQOT-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 535.57, ALogP 3.84, HBA 8, HBD 1, PSA 90.1, QED 0.4
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2F)cn2nc(OCCCN3CCCCC3)cc2c1=O
InChIKey: HCDIYJAVIXHPFZ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.01, ALogP 3.73, HBA 7, HBD 1, PSA 80.87, QED 0.45
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)cc1C(=O)NCCN1CCCCO1
InChIKey: MZCDUQPEVDOBHR-JLPGSUDCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 536.49
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)cc4)ccc32)cc1C(=O)NCCCn1ccnc1
InChIKey: ZCIBVTHFYIIVQK-IWIPYMOSSA-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 531.47
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4cccc(O)c4)ccc32)cc1C(=O)O
InChIKey: YRYMSKJCHOWTHD-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 > 100 nM (pChEMBL 7)
Descriptors: MW 424.31
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4cccc(O)c4)ccc32)cc1C(=O)NCCN(C)C
InChIKey: FENCIBRNFLQRGF-HMAPJEAMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.45
Compound (SMILES): CCCCCCNc1cccc(CNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: IANRJNBFIVNBGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 510.47, ALogP 6.91, HBA 6, HBD 2, PSA 71.84, QED 0.23
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccc(NC(=O)CN)c3)nc21
InChIKey: SPKNCJPWJKOEQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.36, ALogP 3.81, HBA 7, HBD 3, PSA 114.93, QED 0.38
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccc(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)nc21
InChIKey: YZOXUUSBVVVVJO-RMDSEJHCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 637.59, ALogP 5.82, HBA 8, HBD 3, PSA 118.01, QED 0.11
Compound (SMILES): O=c1cc(C2CCCCC2)oc2c1ccc1ccccc12
InChIKey: RQNBFPHWLIDOBM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 539.8 nM (pChEMBL 6.269999980926514)
Descriptors: MW 278.35, ALogP 4.99, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CCOCC1
InChIKey: BAKKSMNSYICTIW-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.53, ALogP 3.56, HBA 6, HBD 3, PSA 122.56, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C(C)(C)O
InChIKey: ZWZXMJHBQVILJV-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.49, ALogP 2.91, HBA 6, HBD 4, PSA 133.56, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C(C)C
InChIKey: REIOURAGBASECY-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 503.48, ALogP 3.19, HBA 6, HBD 3, PSA 126.22, QED 0.43
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C1CC1
InChIKey: FTHKKKKNTGUTPA-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 501.47, ALogP 2.94, HBA 6, HBD 3, PSA 126.22, QED 0.44
Compound (SMILES): CC(C)[C@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: WXRZSOWZRRRJSB-LBPRGKRZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.75, ALogP 2.1, HBA 3, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): CC(C)[C@@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: WXRZSOWZRRRJSB-GFCCVEGCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 293.75, ALogP 2.1, HBA 3, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): CC(C)C[C@H](N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: RADQDLRYXIUSGX-LBPRGKRZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 307.78, ALogP 2.49, HBA 3, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: CZLIWQUYWUTHOF-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 412.97, ALogP 3.29, HBA 4, HBD 0, PSA 39.68, QED 0.76
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccccc2)CC1
InChIKey: NQCVALFRSYNOCL-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.52, ALogP 2.64, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: UUDJBVPUSNMBIW-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.49, ALogP 2.64, HBA 4, HBD 0, PSA 39.68, QED 0.84
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Br)cc(OC)c21
InChIKey: IYPVMDQHPOVNHW-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.22, ALogP 6.01, HBA 4, HBD 0, PSA 36.28, QED 0.43
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(I)c(Br)cc(OC)c21
InChIKey: ZWARNCTVCBFBMZ-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.22, ALogP 5.85, HBA 4, HBD 0, PSA 36.28, QED 0.38
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(C(F)(F)F)cc(OC)c21
InChIKey: OIESZMZYLDBOPS-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.32, ALogP 6.26, HBA 4, HBD 0, PSA 36.28, QED 0.43
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Br)cc(OC)c21
InChIKey: ZAXCUTVDCNWYKH-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.32, ALogP 6.26, HBA 4, HBD 0, PSA 36.28, QED 0.43
Compound (SMILES): COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(C#N)cc(OC)c21
InChIKey: MDBCFHWVBJBVPK-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.33, ALogP 5.12, HBA 5, HBD 0, PSA 60.07, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: QHXGFOCPQQADIF-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 371.61, ALogP 7.34, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: KHDJLVCKAVKZRK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 521.67, ALogP 4.62, HBA 7, HBD 1, PSA 79.18, QED 0.36
Compound (SMILES): O=C1CCCN1c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: IDVJJPKAQVFLME-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.64, ALogP 3.5, HBA 7, HBD 0, PSA 70.39, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: CCVXOKDJDAXVAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 509.68, ALogP 2.62, HBA 8, HBD 0, PSA 87.46, QED 0.46
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccc(N3CCOCC3)cc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: WKYCTQVNRAEEPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 487.65, ALogP 3.21, HBA 8, HBD 0, PSA 62.55, QED 0.51
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3nccs3)ccc12
InChIKey: XPNQFWCDWOFYIN-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 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 282.33, ALogP 2.61, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3cccs3)ccc12
InChIKey: LVOFPVMDPPUJMM-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 281.34, ALogP 3.21, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): Cc1csc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)c1
InChIKey: XEVVVGBZFPTGEN-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 295.37, ALogP 3.52, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIKey: XHMYMTXQNURDOQ-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 264.29, ALogP 2.48, HBA 3, HBD 2, PSA 65.95, QED 0.55
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3cc[nH]c3)ccc12
InChIKey: VRNWPXZMRNCCLD-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 264.29, ALogP 2.48, HBA 3, HBD 2, PSA 65.95, QED 0.55
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3cn[nH]c3)ccc12
InChIKey: GFYGOPHFJJDPOL-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 265.28, ALogP 1.87, HBA 4, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3c[nH]cn3)ccc12
InChIKey: HLONSMJEWKMJRV-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 265.28, ALogP 1.87, HBA 4, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: UOFGXMDVJQLSIB-KBPBESRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.49, ALogP 0.45, HBA 7, HBD 2, PSA 124.84, QED 0.63
Compound (SMILES): Cn1c([C@@H]2C[C@H](F)CN2C(=O)c2cnccn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: JKWMCNLVARUYBJ-HOCLYGCPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.44, ALogP 1.27, HBA 8, HBD 2, PSA 130.31, QED 0.57
Compound (SMILES): CN(C)C(=O)C(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: WBMNCNFOEYRXFC-KBPBESRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 463.44, ALogP 0.25, HBA 7, HBD 2, PSA 124.84, QED 0.63
Compound (SMILES): CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C
InChIKey: NYTDLCMIWTXHQU-FZMZJTMJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 1 recombinant integrase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.83, ALogP 1.84, HBA 6, HBD 2, PSA 104.53, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: ZRSUSJWUZLWDOF-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 499.06, ALogP 4.59, HBA 6, HBD 1, PSA 67.98, QED 0.46
Compound (SMILES): O=C(Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O)NCC1CC1
InChIKey: IBEMAWPWVKWRNT-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.04, ALogP 4.2, HBA 6, HBD 1, PSA 67.98, QED 0.43
Compound (SMILES): O=C(Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O)NC1CCC1
InChIKey: XDCSZHMFVYGTQE-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.04, ALogP 4.34, HBA 6, HBD 1, PSA 67.98, QED 0.45
Compound (SMILES): CCNC(=O)Cn1c(-c2cccc(OC)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O
InChIKey: GNSXCGRCXOXNQV-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 466.58, ALogP 3.17, HBA 7, HBD 1, PSA 77.21, QED 0.46
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(/C=C2\C(=O)Nc3cc(-c4cccc(O)c4)ccc32)[se]c1C
InChIKey: BKWAREZTJCELHZ-JLPGSUDCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 522.51
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4cccc(O)c4)ccc32)cc1C(=O)NCCN1CCCC1
InChIKey: IQRHGZGRTYTXMO-JLPGSUDCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 520.49
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4cccc(O)c4)ccc32)cc1C(=O)NCCN1CCCCO1
InChIKey: YGGNTPYKSSGZKL-JLPGSUDCSA-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 536.49
Compound (SMILES): Cc1[se]c(/C=C2\C(=O)Nc3cc(-c4cccc(O)c4)ccc32)cc1C(=O)NCCCn1ccnc1
InChIKey: ZDHIFMGGKYNHLC-IWIPYMOSSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(NC(=O)CN)c3)nc21
InChIKey: IYLHGALYAPODPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 30 mins
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 469.33, ALogP 3.94, HBA 7, HBD 3, PSA 114.93, QED 0.41
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C1CCOCC1
InChIKey: FUTAWINRXHDAMN-NRFANRHFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.52, ALogP 2.96, HBA 7, HBD 3, PSA 135.45, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccnc(C(F)(F)F)n3)c2)o1)C(C)(C)O
InChIKey: KXNXODOVFJBDPH-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.48, ALogP 2.3, HBA 7, HBD 4, PSA 146.45, QED 0.36
Compound (SMILES): NCCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: LDUBKHXRFKXHKV-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.35, ALogP 4, HBA 6, HBD 3, PSA 97.34, QED 0.39
Compound (SMILES): CCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: SDPVRVXJUYISFJ-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.51, ALogP 4.24, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(NC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: IQSMIRXXGWOMKC-SLCIXIPPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.53, ALogP 4.38, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COc1cc(/C=C2\N=C(NCC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: KVCWAGMVKMTMTD-NVIPHDJISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.55, ALogP 4.63, HBA 6, HBD 1, PSA 71.75, QED 0.51
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1
InChIKey: NPOTZKGVJBZEPV-CSMVZQPBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 475.57, ALogP 5.02, HBA 6, HBD 1, PSA 71.75, QED 0.37
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc(O)c1-c1oc2cc(O)ccc2c1C
InChIKey: OEIIVGQLDAYZNT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 354.4, ALogP 5.04, HBA 5, HBD 3, PSA 83.06, QED 0.57
Compound (SMILES): O=C(C1CC(=O)N(C2CCCC2)C1)N1CCC(Cc2ccccc2)CC1
InChIKey: WGALQFCQUXNMQY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.49, ALogP 3.26, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIKey: IDSPEHCJMMOLCS-WFQLQBQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 395.59, ALogP 5.95, HBA 2, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)CC1c1ccccc1
InChIKey: FPHRJFSIJGQNMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.51, ALogP 5.28, HBA 2, HBD 1, PSA 44.7, QED 0.75
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccc(F)cc2)CC1c1cccc(F)c1
InChIKey: IMCVTIXYEXGOHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.49, ALogP 5.56, HBA 2, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccc(F)cc2)CC1c1ccccc1F
InChIKey: PUJGHPNAKVHGMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.49, ALogP 5.56, HBA 2, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)CC1c1ccsc1
InChIKey: HWMVECSQTJCMEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 369.53, ALogP 5.34, HBA 3, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Cc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: VYMPWSGDTBOYFF-CTNGQTDRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.5, ALogP 3.64, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CN(c1ccc([C@]23CNC[C@H]2C3)cc1)S(=O)(=O)c1ccccc1
InChIKey: KATDCUORFQOJBY-QAPCUYQASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.44, ALogP 2.37, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(C)c1ccc(CS(=O)(=O)c2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: BZKAUGWCSKECDP-CTNGQTDRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.5, ALogP 3.64, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: NZOQVGKUAPXCFT-NQIIRXRSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.52, ALogP 3.69, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc([C@]34CNC[C@H]3C4)cc2)cc1
InChIKey: PFWVQEFSAUYDCS-GCJKJVERSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 384.55, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2ccccn2)CC1
InChIKey: BYOLGTZWXRPJPY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.47, ALogP 3.1, HBA 5, HBD 1, PSA 40.63, QED 0.75
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1Cl
InChIKey: HGJYUXFMUSKRHL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.33, ALogP 4.4, HBA 4, HBD 1, PSA 31.4, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1
InChIKey: OUUMIQPKQSKHBW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.44, ALogP 4.11, HBA 4, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3ccccc3)c3ncccc3c2)cc1
InChIKey: LWYVEWRKCBNCFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.45, ALogP 5.94, HBA 3, HBD 0, PSA 45.91, QED 0.43
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3cccc(OC(F)(F)F)c3)c3ncccc3c2)cc1
InChIKey: XHTXJGIGTBXXKD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.44, ALogP 6.84, HBA 4, HBD 0, PSA 55.14, QED 0.31
Compound (SMILES): N#CCCc1ccc(OCc2cc(-c3cccc(F)c3)c3ncccc3c2)cc1
InChIKey: JAEWRBICXOTWPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 382.44, ALogP 6.08, HBA 3, HBD 0, PSA 45.91, QED 0.41
Compound (SMILES): CCOc1cccc(-c2cc(COc3ccc(CCC#N)cc3)cc3cccnc23)c1
InChIKey: ULQNAQGVZXNYDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 408.5, ALogP 6.34, HBA 4, HBD 0, PSA 55.14, QED 0.34
Compound (SMILES): Cc1sc(C(N)=O)nc1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIKey: DXHGLNZVLLYULD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.38, ALogP 4.78, HBA 4, HBD 1, PSA 65.21, QED 0.71
Compound (SMILES): NC(=O)Cc1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIKey: AIVBRYKJFWYKFA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 378.38, ALogP 4.4, HBA 4, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): OCc1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIKey: XHLNTWNTNKJBIG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by voltage ion probe reader based FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.35, ALogP 4.87, HBA 4, HBD 1, PSA 42.35, QED 0.73
Compound (SMILES): NCCCCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1
InChIKey: IALLWEYPZHBRLF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.57, ALogP 3.49, HBA 6, HBD 2, PSA 99.24, QED 0.41
Compound (SMILES): CN1CCN(CCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1
InChIKey: TUDAVQOKSCNDJO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.59, ALogP 2.22, HBA 7, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): CN1CCN(CCCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1
InChIKey: PZRLCPXRVVWVEW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopresin3 receptor expressed in CHO cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 489.62, ALogP 2.61, HBA 7, HBD 1, PSA 79.7, QED 0.44