lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@](O)(CBr)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JSZFXNCCDXABCT-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.12, ALogP 2.66, HBA 3, HBD 2, PSA 73.12, QED 0.82
Compound (SMILES): Nc1cccc(CNc2ncnc3cc(N)ncc23)c1
InChIKey: FIDYSXSIFTWCGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.62
Compound (SMILES): CCC(C)(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: RVKNVPBLJVAPAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.42
Compound (SMILES): CC1CCC(CN2C3=NC[C@H](C)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: QZTQZWUMFZZZBU-FLAMNCDFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 5061 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.52, ALogP 4.14, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): CCOC(OCC)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: HDXWSBKIYMJLIX-SXLOBPIMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 465.59, ALogP 2.18, HBA 6, HBD 4, PSA 125.99, QED 0.18
Compound (SMILES): O=C1c2c(O)cccc2C(Cc2ccccc2)(Cc2ccccc2)c2cccc(O)c21
InChIKey: BJOYHYDMQQLOGP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.48, ALogP 5.41, HBA 3, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccccn1
InChIKey: WJVPMQFLGHFHDO-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.48, ALogP 3.73, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): Cc1ccccc1CN1CC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)OC1=O
InChIKey: FATAFVXRPPSVMH-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 421.52, ALogP 4.64, HBA 3, HBD 1, PSA 48.57, QED 0.65
Compound (SMILES): CN(C)c1ccccc1Nc1ncnc2cc(N)ncc12
InChIKey: JWIBIIOOQVPSQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 280.33, ALogP 2.42, HBA 6, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): CN(c1ncccc1NC1(C)CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: FCPCXQILQCXUHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.64, ALogP 3.64, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CCC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: HQHJGYHOFVZUIM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.28, ALogP 3.18, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C=O
InChIKey: JRUBYRGXZQLBRV-MJBXVCDLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 357.45, ALogP 0.78, HBA 5, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): CC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: JLVFGQSHNYEUIN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 268.27, ALogP 2.36, HBA 4, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CC(C)CCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: YJZAOWJLGCAVLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 410.58, ALogP 6.4, HBA 4, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCn1nccn1
InChIKey: ZBNSUPBFZXUCCX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 513.56, ALogP 2.92, HBA 10, HBD 1, PSA 134.32, QED 0.35
Compound (SMILES): CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: KNRHBEZSQPGTIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 582.78, ALogP 3.42, HBA 7, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCn1ccnn1
InChIKey: UXONAEUFVHGUJM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 513.56, ALogP 2.92, HBA 10, HBD 1, PSA 134.32, QED 0.35
Compound (SMILES): Cc1cccc2c1CCNC2=O
InChIKey: RLLZPXDJYADIEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1nc2c(C(N)=O)cccc2[nH]1
InChIKey: JCMGIFLIMIXLTP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 175.19, ALogP 0.97, HBA 2, HBD 2, PSA 71.77, QED 0.68
Compound (SMILES): Nc1cc2ncnc(NCc3ccccc3N)c2cn1
InChIKey: UOXLBDZHQKWTRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.62
Compound (SMILES): C1CCC(CCCN2C3=NC[C@H](C4CCCCC4)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: KNEUVEGJEZODLS-JWQCQUIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 4482 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.67, ALogP 6.23, HBA 3, HBD 0, PSA 18.84, QED 0.53
Compound (SMILES): CN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: LBKLPWXCROFAEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1cccc(F)c1
InChIKey: YXRDCARZTWGGBD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.48, ALogP 4.48, HBA 3, HBD 1, PSA 48.57, QED 0.66
Compound (SMILES): c1ccc2sc(CO[C@@H]3CN4CCC3CC4)cc2c1
InChIKey: GFYPTKLMKVKMDV-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 273.4, ALogP 3.51, HBA 3, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1c[nH]cn1
InChIKey: KPFZRSHCCBNZOG-FQEVSTJZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.5, ALogP 4.08, HBA 3, HBD 1, PSA 52.23, QED 0.71
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: QVELSCNTBHCXNR-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 491.64, ALogP 5.47, HBA 5, HBD 0, PSA 65.16, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: CFQBPYBPMFYBLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.55, ALogP 6.72, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OCCC)cc1-2
InChIKey: PTQDGARLHAJVLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 452.64, ALogP 7.8, HBA 4, HBD 0, PSA 44.76, QED 0.27
Compound (SMILES): O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIKey: FORCEXNNBSDSEI-JVYGEBFASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.61, ALogP 3.47, HBA 5, HBD 4, PSA 140.83, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: CZJDJQPIKKCDGV-WXIAYYLYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 580.64, ALogP 3.56, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OCc3ccc4ccccc4c3)cc1-2
InChIKey: FAYKLYSMOUHWAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.74, ALogP 9.75, HBA 4, HBD 0, PSA 44.76, QED 0.15
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: PSNOTDXLJIXMTC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 576.74, ALogP 5.28, HBA 8, HBD 1, PSA 92.29, QED 0.33
Compound (SMILES): COc1ccccc1Nc1ncnc2cc(N)ncc12
InChIKey: ZHZNAKBOBOUWQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 267.29, ALogP 2.36, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): Nc1cc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2cn1
InChIKey: NDNQFBSGWVDUBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 305.26, ALogP 3.37, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CC(C)=CCc1c(C)cc(O)c2c1Cc1c(CC=C(C)C)c(O)cc(O)c1C2=O
InChIKey: ZPYUAFAJLDPLNQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.5, ALogP 5.26, HBA 4, HBD 3, PSA 77.76, QED 0.53
Compound (SMILES): O=C1c2ccccc2Cc2ccccc21
InChIKey: RJGDLRCDCYRQOQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.23, ALogP 2.82, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): CCCc1cc(NCN2C(=O)c3ccccc3C2=O)c(O)nc1C
InChIKey: NKKNLQBFWFWENA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 325.37, ALogP 2.71, HBA 5, HBD 2, PSA 82.53, QED 0.83
Compound (SMILES): Cc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1
InChIKey: LHGUYVRPILANCY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 421.52, ALogP 4.64, HBA 3, HBD 1, PSA 48.57, QED 0.65
Compound (SMILES): CCc1cc(NCc2ccc3ccccc3c2)c(S)nc1C
InChIKey: XUUFVGCRXHMBIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.45, ALogP 5.01, HBA 3, HBD 2, PSA 24.92, QED 0.66
Compound (SMILES): COCCOc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccc6[nH]ccc6c5)cc4)CC3)ncnc2c1
InChIKey: WQHVFQMJALJJSX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.61, ALogP 5.28, HBA 7, HBD 2, PSA 104.84, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HDQHMEDFEGQSKT-SIZHXUMLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)
Measurement: Kd = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 2475.95
Compound (SMILES): CC(=O)N(Cc1ccccc1)CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: PDSWEFSKVYAJAV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 423.53, ALogP 3.73, HBA 3, HBD 2, PSA 59.57, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CNc1cc2c(nc1O)CCCC2
InChIKey: IEGVPFDFIKROMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 323.35, ALogP 2.33, HBA 5, HBD 2, PSA 82.53, QED 0.85
Compound (SMILES): COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: WOCIFWWPZLWINH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 592.74, ALogP 4.66, HBA 9, HBD 1, PSA 101.52, QED 0.3
Compound (SMILES): NC(=O)c1cccc(F)c1
InChIKey: YPIGHNIIXYSPKF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 139.13, ALogP 0.92, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): O=C1CC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)NN1Cc1ccccc1
InChIKey: PQGXZLLRRFYXKO-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.51, ALogP 3.62, HBA 3, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): CC(C)(C)c1ccccc1SC1=C(O)OC(c2ccccc2)(c2ccccc2)CC1=O
InChIKey: UAYCHAPZZMLARC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 430.57, ALogP 6.74, HBA 4, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: KRDCKLXYBSFBNW-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 455.61, ALogP 4.83, HBA 5, HBD 0, PSA 65.16, QED 0.49
Compound (SMILES): CNC(=O)[C@H](CCSC)NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NC
InChIKey: QKOHIDSYPASIDZ-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 678.87, ALogP 0.85, HBA 10, HBD 6, PSA 175.32, QED 0.11
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UOHMQWQGAJAUGT-YVZXVIIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): COc1cccc(Nc2ncnc3cc(N)ncc23)c1
InChIKey: CVTRQPCTVZAMDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 267.29, ALogP 2.36, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)-c1nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)c1C2
InChIKey: NMMXMFFMHIZMPW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.31, ALogP 4.68, HBA 5, HBD 2, PSA 83.39, QED 0.5
Compound (SMILES): O=C1c2ccccc2Cc2c1ccc(O)c2O
InChIKey: KBOKOYAHHLPGSJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): O=C1c2ccccc2Cc2ccc(O)c(O)c21
InChIKey: VQTRJTVHFJIZMI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cncn1Cc1ccccc1
InChIKey: BVPFWVMLSPTNSG-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltransferase
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.63, ALogP 5.6, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): N[C@@](CCc1cccc(Cl)c1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: GUTXZRKRYGCMAD-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 297.74, ALogP 1.78, HBA 3, HBD 3, PSA 100.62, QED 0.74
Compound (SMILES): Cc1cc(NCN2C(=O)c3ccccc3C2=O)c(O)nc1C
InChIKey: JGKIDJCGRZNKHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 297.31, ALogP 2.07, HBA 5, HBD 2, PSA 82.53, QED 0.85
Compound (SMILES): Cc1ccc(NCN2C(=O)c3ccccc3C2=O)c(O)n1
InChIKey: HXBKNFJSPYLNBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 283.29, ALogP 1.76, HBA 5, HBD 2, PSA 82.53, QED 0.84
Compound (SMILES): CCc1nc2cccc(CCCNC(=O)C3CC3)c2o1
InChIKey: CWDUPBUCCVAMPX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 272.35, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCc1nc2cccc(CCCNC(=O)C(C)C)c2o1
InChIKey: JUTKYOLOSWUNMO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 274.36, ALogP 3.1, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCC1=NCCN1C
InChIKey: IVLTUMFMBLDTTO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 561.69, ALogP 4.28, HBA 9, HBD 1, PSA 104.65, QED 0.37
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: JGKDWWQATLKFHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 614.79, ALogP 3.95, HBA 7, HBD 3, PSA 116.91, QED 0.33
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ICKUJJYNBDMZDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 WT reverse transcriptase using dTTP as substrate
Measurement: Ki = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 578.74, ALogP 4.82, HBA 6, HBD 3, PSA 99.84, QED 0.36
Compound (SMILES): c1ccc2sc(CCC3CN4CCC3CC4)cc2c1
InChIKey: MBQTZDNDJHEQDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 271.43, ALogP 4.18, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCc1nc(O)c(NCN2C(=O)c3ccccc3C2=O)cc1C
InChIKey: QOUSSLJUEXJDBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.34, ALogP 2.32, HBA 5, HBD 2, PSA 82.53, QED 0.85
Compound (SMILES): O=C1CC(CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1C1CCCCC1
InChIKey: OYJXRRFUNWGGFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.66, ALogP 8.07, HBA 4, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIKey: LKTUQBDQKOPHIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 394.56, ALogP 7.02, HBA 3, HBD 0, PSA 35.53, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1C1CCCCC1
InChIKey: MHKKNAIANUGDRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 456.61, ALogP 7.49, HBA 4, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): Nc1cc2ncnc(NCc3ccccc3C(F)(F)F)c2cn1
InChIKey: SQDKQQSPVKUQCA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 3.24, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC[C@]1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: KWNIWEQHLDTHNJ-CTVCDRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 443.64, ALogP 5.98, HBA 4, HBD 1, PSA 50.42, QED 0.5
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CZTBHIMDQIEDMY-GISDCXPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.49
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccccc1
InChIKey: KSQAOYHTDJHQEM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 407.49, ALogP 4.34, HBA 3, HBD 1, PSA 48.57, QED 0.68
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1C(=O)c1ccccc1
InChIKey: LETVJFAXVOISGS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.47, ALogP 3.98, HBA 4, HBD 1, PSA 65.64, QED 0.69
Compound (SMILES): CCC(C)c1ccccc1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: WKFBSJKDMNTQFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.62, ALogP 7.54, HBA 4, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)c1cccnc1
InChIKey: RXAHNSAFOCJMJJ-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 623.16, ALogP 4.08, HBA 6, HBD 3, PSA 106.67, QED 0.27
Compound (SMILES): CCOC(=O)CNC(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: OSGXZWMEZWWPQX-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 647.18, ALogP 3.12, HBA 7, HBD 4, PSA 132.11, QED 0.25
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1ccccc1
InChIKey: AHKAOMZZTQULDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 231.29, ALogP 1.94, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): c1ccc(COC2CN3CCC2CC3)cc1
InChIKey: SDWIJLISTLYGIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinities for the alpha 7 nicotinic acetylcholine receptor was determined in PC12 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 217.31, ALogP 2.3, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc2c(COC3CN4CCC3CC4)cccc2c1
InChIKey: UMZQZYFDPLWUMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinities for the alpha 7 nicotinic acetylcholine receptor was determined in PC12 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 267.37, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: USFVHFFEUZVHCE-RAVGUYNFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.63, ALogP 2.87, HBA 5, HBD 4, PSA 146.62, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: USFVHFFEUZVHCE-NFGXINMFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.63, ALogP 2.87, HBA 5, HBD 4, PSA 146.62, QED 0.26
Compound (SMILES): CC(C)(C)CCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: XMKYCCAWRIZFDM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.89, ALogP 3.25, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WPVGADVMVUQURM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.45, ALogP 2.68, HBA 3, HBD 4, PSA 111.29, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: SJJAJPMVTRAZSX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 462.53, ALogP 1.13, HBA 6, HBD 2, PSA 119.49, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6[nH]ccc6c5)cc4)CC3)c2cc1OC
InChIKey: JDPYFIGKIIQSSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 568.63, ALogP 5.29, HBA 8, HBD 2, PSA 114.07, QED 0.23
Compound (SMILES): CC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: VCFRMFHIZUMOLS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 294.35, ALogP 3.56, HBA 3, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): COc1ccc(CNc2ncnc3cc(N)ncc23)cc1
InChIKey: WANNBVICBHCQGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.32, ALogP 2.23, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): COc1cccc(CNc2ncnc3cc(N)ncc23)c1
InChIKey: OWBQYDARFOLTFW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 281.32, ALogP 2.23, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): c1ccc2sc(CO[C@H]3CN4CCC3CC4)cc2c1
InChIKey: GFYPTKLMKVKMDV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 273.4, ALogP 3.51, HBA 3, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1ccc(Cc2cccnc2-c2cccnc2)c(OC)c1
InChIKey: XQUUXCSABIIZAU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.37, ALogP 3.75, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): c1ccc2sc(CC3CN4CCC3CC4)cc2c1
InChIKey: ZOGYPQAMAFELAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 257.4, ALogP 3.79, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIKey: WLHJLEXNCPIFTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.55, ALogP 6.72, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIKey: BGEQLQHMNLYKKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.58, ALogP 7.02, HBA 4, HBD 0, PSA 44.76, QED 0.34
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIKey: HYKNQHOOVGEYON-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.47, ALogP 5.85, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): COc1ccccc1CNc1ncnc2cc(N)ncc12
InChIKey: UIKUPKYKBYMHFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 281.32, ALogP 2.23, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): Nc1cc2ncnc(NCc3ccc(C(F)(F)F)cc3)c2cn1
InChIKey: BWNONDXUINKARZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.29, ALogP 3.24, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: XNOMYGHOMCIMHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 530.67, ALogP 4.42, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CC(C)Nc1ccc(Cl)nc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CKPSYBQZPWXRMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 519.07, ALogP 4.15, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): CC(C)Nc1ccnnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JJUAIEVIRYJTOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 485.61, ALogP 2.89, HBA 7, HBD 3, PSA 123.32, QED 0.47
Compound (SMILES): O=C1CC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccccc1
InChIKey: QTIYMYWNEFFXIL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 405.52, ALogP 4.36, HBA 2, HBD 1, PSA 39.34, QED 0.68
Compound (SMILES): CCCC1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1
InChIKey: QPNOGUPAZQJISU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 368.5, ALogP 5.37, HBA 4, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1C1CCCC1
InChIKey: SBFDACRAMQQLFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.58, ALogP 7.1, HBA 4, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CCC(C)c1ccccc1SC1=C(O)OC(c2ccccc2)(c2ccccc2)CC1=O
InChIKey: NKIIJKJDZMTKRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.57, ALogP 6.95, HBA 4, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): C[C@]12CCC3C(CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]34C)C1CC[C@@H]2O
InChIKey: GIQHGRUKLUVHHK-HRXKIILCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 5.2, HBA 4, HBD 1, PSA 50.42, QED 0.55
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(I)c1
InChIKey: JGMAMLWBLPPJQC-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 440.21, ALogP 3.07, HBA 4, HBD 2, PSA 82.35, QED 0.7
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PCHYMTHJLQQDLT-VLQWODCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cnnc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: SQUPSEKHAYZJTP-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): COC(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIKey: DDNSKKGSUFXKBV-NSCUHMNNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (wild type)
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 259.72, ALogP 1.53, HBA 6, HBD 1, PSA 78.1, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O
InChIKey: QPIAZTAFPPGCSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]N-methylscopolamine at porcine heart Muscarinic acetylcholine receptor M2 that inhibits the dissociation of [3H]NMS half maximally (pEC50diss) was reported
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 632.89, ALogP 5.96, HBA 4, HBD 0, PSA 74.76, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O
InChIKey: ATQGKVAWXJGKDO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]N-methylscopolamine at porcine heart Muscarinic acetylcholine receptor M2 that inhibits the dissociation of [3H]NMS half maximally (pEC50diss) was reported
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 590.81, ALogP 5.02, HBA 4, HBD 0, PSA 74.76, QED 0.17
Compound (SMILES): NC(=O)c1cccc(Br)c1
InChIKey: ODJFDWIECLJWSR-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 200.04, ALogP 1.55, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1ccc2ccccc2c1
InChIKey: CVLRHNHCSGVRPR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.48, ALogP 3.36, HBA 3, HBD 3, PSA 95.5, QED 0.65