lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C(\O)c1ccc(Cc2ccc(F)cc2)o1)c1cc[nH]c1
InChIKey: MKQNZEDJGQTSFS-YVLHZVERSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit catalytic activity of human immuno deficiency virus type 1 integrase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 311.31, ALogP 4.12, HBA 3, HBD 2, PSA 66.23, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C
InChIKey: DDYNDQYNGBVAAZ-HWKKFYSMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 842.94, ALogP 0.83, HBA 10, HBD 8, PSA 286.94, QED 0.08
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(O)c(C(=O)O)c1
InChIKey: LBLMAQXNQCNDRL-ZROIWOOFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 434.52, ALogP 3.38, HBA 7, HBD 3, PSA 106.94, QED 0.36
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1
InChIKey: JHNYEJDKWJUAJI-PXNMLYILSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 3.45, HBA 7, HBD 2, PSA 112.78, QED 0.25
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)c1ccc(O)c(C(=O)O)c1
InChIKey: NSCWRVACCREZFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 357.75, ALogP 3.94, HBA 5, HBD 2, PSA 100.63, QED 0.69
Compound (SMILES): CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccnc3)cc2)CC1
InChIKey: SUOKPHYFCLUSQT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 469.42, ALogP 5.84, HBA 3, HBD 2, PSA 57.26, QED 0.49
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc2c(c1)OCO2
InChIKey: RCFDVWOIBCWXLA-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 456.5, ALogP 3.37, HBA 8, HBD 1, PSA 86.33, QED 0.54
Compound (SMILES): COc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc(OC)c1OC
InChIKey: TWRWHUQOKMGXET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.32, ALogP 2.37, HBA 6, HBD 3, PSA 114.32, QED 0.69
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1ccc(Cl)cc1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: BEEFHERHLUAGIW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.98, ALogP 5.74, HBA 3, HBD 2, PSA 68.16, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: KIXWBFHZLFKOSG-GVUBVZJUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS4A binding region of NS3 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2232.82
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: HAKILFWONMRBIW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 448.52, ALogP 5.36, HBA 3, HBD 2, PSA 68.16, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: CSWPZICAVWHBCE-ZZOXDLJQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against hepatitis C virus NS3 protease
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 786.95, ALogP 0.33, HBA 10, HBD 10, PSA 286.5, QED 0.06
Compound (SMILES): CC(/C=C1\SC(=S)N(CCC(=O)Nc2ccc(O)c(C(=O)O)c2)C1=O)=C\c1ccccc1
InChIKey: OYELAKCKFJSWAV-JKLBGJETSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 468.56, ALogP 4.27, HBA 6, HBD 3, PSA 106.94, QED 0.32
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: MQSLIGKXNJPGNP-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 3.62, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(CN1C(=O)/C(=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)O)cc3)C2=O)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: YQVZUDNXFIOEIP-ISLYRVAYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 616.68, ALogP 2.59, HBA 10, HBD 4, PSA 173.42, QED 0.25
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIKey: BQAMDBFYEVANDN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against human phenylethanolamine N-Methyltransferase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 270.35, ALogP -0.01, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: PLAWERWMNWXUJO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 448.52, ALogP 5.36, HBA 3, HBD 2, PSA 68.16, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CS)C(=O)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: BJXDNSCNDHQSMP-MRJDZQGESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS4A binding region of NS3 protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2217.8
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1OC
InChIKey: OCMSFQVPDKBEHT-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.53, ALogP 3.64, HBA 7, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1
InChIKey: YKIMRUGFZKCHTO-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 465.55, ALogP 2.7, HBA 6, HBD 2, PSA 109.57, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1O
InChIKey: MIMODCWGTPVIBH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of protein kinase B alpha (Akt1) in fluorescent enzymatic assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.32, ALogP 3.81, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): O=C(O)c1cc(NCc2cccc(C#Cc3ccccc3)c2)ccc1O
InChIKey: TYJJHHIKOHVLCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 343.38, ALogP 4.1, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIKey: CWHSPWXUVHBXES-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against human phenylethanolamine N-Methyltransferase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 284.38, ALogP 0.38, HBA 4, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): O=c1cc(NCCO)nc2c3ccccc3ccn12
InChIKey: RJTRDYNXVMRCQR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 1.25, HBA 5, HBD 2, PSA 66.63, QED 0.69
Compound (SMILES): C#CCCN(C)c1cc(=O)n2ccc3ccccc3c2n1
InChIKey: GGMIFBCRYHQCLJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 2.31, HBA 4, HBD 0, PSA 37.61, QED 0.54
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: NFNMSUBXDRPCNB-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 448.55, ALogP 3.77, HBA 7, HBD 3, PSA 106.94, QED 0.44
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1ccc(F)cc1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: BMDHZRHPQPUCQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 430.53, ALogP 5.22, HBA 3, HBD 2, PSA 68.16, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIKey: BXSSCSKCOFKPOK-ARGVQFGUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Inhibition of gastrin releasing peptide receptor expressed in human prostate cancer cells
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1133.32
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc(OC)c1OC
InChIKey: QFFNDHIYOFNZKI-LDADJPATSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 502.57, ALogP 3.64, HBA 8, HBD 2, PSA 114.4, QED 0.39
Compound (SMILES): c1cc(CN2CCC(C3=NC4CCCCC4N3)CC2)ccc1CN1CCC(C2=NC3CCCCC3N2)CC1
InChIKey: ZBDVDQWRUZXDGE-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus helicase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 516.78, ALogP 4.74, HBA 6, HBD 2, PSA 55.26, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C
InChIKey: OUFHRVZXWFQTGO-QZGNNNTPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS4A binding region of NS3 protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2133.68
Compound (SMILES): CCCC(=O)c1cc2c(c(O)c1C)C(=O)C(=O)c1c(O)cccc1-2
InChIKey: YJQYHFMKGAVKDP-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.33, ALogP 3.44, HBA 5, HBD 2, PSA 91.67, QED 0.67
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)c1
InChIKey: BFBGPABPSVARAL-LZYBPNLTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 3.15, HBA 8, HBD 2, PSA 122.01, QED 0.23
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)CC1
InChIKey: ZHNOAFZCOYUPEX-JXAWBTAJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.61, ALogP 2.6, HBA 8, HBD 0, PSA 88.62, QED 0.42
Compound (SMILES): O=C(CN1C(=O)/C(=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)SC1=S)Nc1ccc(O)cc1
InChIKey: KMNJQXDTVGMXGK-ISLYRVAYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 560.66, ALogP 2.61, HBA 10, HBD 4, PSA 139.28, QED 0.24
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)c(C(=O)O)c2)C3=O)cc1
InChIKey: FZEPBVYKYHUQSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 467.41, ALogP 2.42, HBA 7, HBD 3, PSA 166.35, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
InChIKey: IKKYIPCELZIPRY-RNXDXMLZSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Inhibition of gastrin releasing peptide receptor expressed in human prostate cancer cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1303.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
InChIKey: XDFRCEDKCPCBTG-KGOWMPLXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Inhibition of gastrin releasing peptide receptor expressed in human prostate cancer cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1285.56
Compound (SMILES): CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIKey: GUMUOONUTXLUDP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 502.87, ALogP 7.1, HBA 2, HBD 2, PSA 44.37, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CNC(CO)C2)N1CCSCC1
InChIKey: QKBLBMYBVMKWON-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against human phenylethanolamine N-Methyltransferase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.46, ALogP 0.43, HBA 5, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: COWNEZLXLGOWIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.83, ALogP 3.29, HBA 7, HBD 5, PSA 144.67, QED 0.43
Compound (SMILES): N#Cc1ccc(Br)cc1Oc1ccccc1C(=O)CC(=O)C(=O)O
InChIKey: MZRLVTBCNRYOPE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.17, ALogP 3.34, HBA 5, HBD 1, PSA 104.46, QED 0.46
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1cccc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: PNDYGSWXVABTES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 430.53, ALogP 5.22, HBA 3, HBD 2, PSA 68.16, QED 0.51
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: LZVOLMPEQHQNLD-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 472.5, ALogP 3.05, HBA 8, HBD 3, PSA 125.4, QED 0.43
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: UJYVFXUXYFDAFT-GXDHUFHOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 418.52, ALogP 3.68, HBA 6, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: IITYTQXOHMKKQJ-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.52, ALogP 3.68, HBA 6, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: GVEQGAVYRVXEKL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 682.19, ALogP 8.54, HBA 6, HBD 2, PSA 104.89, QED 0.17
Compound (SMILES): Cc1ccc(C2(CNC(=O)Nc3cc(Cl)cc(Cl)c3)CCN(C)CC2)cc1
InChIKey: XWAIJWKTDQPUKU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.36, ALogP 5.09, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1
InChIKey: YTIOXFDZKUWKOD-PXNMLYILSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 429.48, ALogP 3.45, HBA 7, HBD 2, PSA 112.78, QED 0.25
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccccc1O
InChIKey: BUCYZUBVHMVTFC-ZROIWOOFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 435.32, ALogP 3.7, HBA 5, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: UMCJCWDCMOSYKD-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.93, ALogP 4.48, HBA 6, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4ccc(O)c(C(=O)O)c4)o3)nc2c1
InChIKey: YDVNJBSLEARQPA-NTEUORMPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.38, ALogP 4.6, HBA 5, HBD 3, PSA 123.14, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CO)C2
InChIKey: YTBGBMPLINFTBQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against human phenylethanolamine N-Methyltransferase
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 352.84, ALogP 2.15, HBA 4, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2
InChIKey: AMJJVUYKJWAXGF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against human phenylethanolamine N-Methyltransferase
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.32, ALogP 0.53, HBA 4, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): O=C1C=C2C(=CCOC2OC(=O)c2cccc(Br)c2)O1
InChIKey: ATJCYQYBPLMJQS-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.12, ALogP 2.33, HBA 5, HBD 0, PSA 61.83, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)SC(=S)N1c1ccccc1
InChIKey: PTMNLRHJDFCBOR-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.65
Compound (SMILES): CN(CCc1cccs1)c1cc(=O)n2ccc3ccccc3c2n1
InChIKey: VSWPWCYLSIWRFD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.43, ALogP 3.59, HBA 5, HBD 0, PSA 37.61, QED 0.53
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: ITNJMCQEWMWZLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 336.35, ALogP 2.92, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)c(C(=O)O)c3)C2=O)cc1
InChIKey: QYWACSCGRSRNNU-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 472.54, ALogP 3.72, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCNC(=O)c1c(O)cc(O)c([N+](=O)[O-])c1O
InChIKey: MSWMANFKQVMQAR-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 396.48, ALogP 4.75, HBA 6, HBD 4, PSA 132.93, QED 0.2
Compound (SMILES): N#Cc1ccc(Br)cc1-c1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: AMGMCXVNJOIPRZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.17, ALogP 3.21, HBA 4, HBD 1, PSA 95.23, QED 0.49
Compound (SMILES): O=c1cc(NCC(O)c2cccc(O)c2)nc2c3ccccc3ccn12
InChIKey: DEPUQEGPZIBZJG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase isolated from HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 2.7, HBA 6, HBD 3, PSA 86.86, QED 0.49
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1OC
InChIKey: WDJZIUOLNKYCCU-VCHYOVAHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 488.54, ALogP 3.34, HBA 8, HBD 3, PSA 125.4, QED 0.38
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: CDDSKVQEBIGKIS-LICLKQGHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 3.79, HBA 5, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1ccccc1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: DALYLBALVYMXHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 412.54, ALogP 5.08, HBA 3, HBD 2, PSA 68.16, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccnc3)cc2)CC1
InChIKey: FJQGALHNNHKRNF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 562.52, ALogP 5.02, HBA 4, HBD 2, PSA 94.64, QED 0.42
Compound (SMILES): O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2
InChIKey: BBGYNMHUJANUFW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against human phenylethanolamine N-Methyltransferase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 338.35, ALogP 0.92, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): N#Cc1c(Cl)cccc1-c1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: YSLGZOOAFOCCAF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.72, ALogP 3.11, HBA 4, HBD 1, PSA 95.23, QED 0.52
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1O
InChIKey: XBNBVTBUUKASMK-CHHVJCJISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.9, ALogP 3.79, HBA 7, HBD 2, PSA 112.78, QED 0.23
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)ccc1O
InChIKey: QQXHBOXKZZNQQS-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 416.48, ALogP 3.04, HBA 7, HBD 3, PSA 99.1, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1
InChIKey: VSXWNCFSXXHNAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (3'-processing)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.34, ALogP 2.22, HBA 4, HBD 4, PSA 98.66, QED 0.51
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: NQSBVOSOIXBYRP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 464.97, ALogP 5.87, HBA 3, HBD 2, PSA 68.16, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCCC4)CC3)cc2)c1
InChIKey: MYYWIBITHFMYPW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 561.56, ALogP 8.02, HBA 3, HBD 2, PSA 68.16, QED 0.32
Compound (SMILES): CCCn1cc2c(nc(NC(=O)NC(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: FHWNGTHQIYXIFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 368.4, ALogP 2.67, HBA 8, HBD 2, PSA 115.17, QED 0.56
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GBXZOCKRXCNJKL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 436.52, ALogP 4.23, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cl.NCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: RPLAXSCKORORTI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 402.42, ALogP 1.87, HBA 9, HBD 2, PSA 129.16, QED 0.44
Compound (SMILES): CCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZBDBVDWBJJEVCU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 486.58, ALogP 6.05, HBA 8, HBD 2, PSA 115.17, QED 0.23
Compound (SMILES): COCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: RKYOBOGLUSDEKD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 537.49, ALogP 6.33, HBA 4, HBD 2, PSA 77.39, QED 0.35
Compound (SMILES): CCCn1cc2c(nc(NC(=O)NC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: BBFOWCHNGVHIHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.43, ALogP 3.06, HBA 8, HBD 2, PSA 115.17, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(CC4CC4)CC3)cc2)c1
InChIKey: NEQBKTFMOCGXEI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 533.5, ALogP 7.1, HBA 3, HBD 2, PSA 68.16, QED 0.34
Compound (SMILES): CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: OHBAXLZGYJNACS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.44, ALogP 6.32, HBA 3, HBD 2, PSA 68.16, QED 0.44
Compound (SMILES): CCCCCNC(=O)Nc1nc2nn(CCC(C)C)cc2c2nc(-c3ccco3)nn12
InChIKey: YQFAUMVRBMZDNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 424.51, ALogP 4.09, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): O=C(Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: UYTVKKQIZBUDTB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462.56, ALogP 4.77, HBA 8, HBD 2, PSA 115.17, QED 0.44
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1
InChIKey: CLJITGDKQYRMGK-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.86, ALogP 5.77, HBA 4, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): CC(C)NC(=O)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FSSRJGCUQHXTMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 444.5, ALogP 3.9, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VBYGSSNTPQTJHH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.56, ALogP 4.53, HBA 10, HBD 2, PSA 141.47, QED 0.27
Compound (SMILES): O=C(NCC1(c2ccc(-c3cccnc3)cc2)CCNCC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: LRJDGIGFZKJDPI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 455.39, ALogP 5.5, HBA 3, HBD 3, PSA 66.05, QED 0.48
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Cl)cc3Cl)cc2O1
InChIKey: XQGNTLIKFAMDPP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.31, ALogP 5.4, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): CCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: JSKNMPYRKGXTLQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 521.49, ALogP 7.1, HBA 3, HBD 2, PSA 68.16, QED 0.35
Compound (SMILES): CC(C)N1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: MDFREDVMUDXVQO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 521.49, ALogP 7.1, HBA 3, HBD 2, PSA 68.16, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: IHTAVPQQKQQXIR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 458.53, ALogP 4.29, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]nnc2c1Br
InChIKey: OMZYUVOATZSGJY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 434.71, ALogP 4.01, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: SREXVYUNAYYXLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 444.5, ALogP 4.73, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIKey: JCRFZKKDIWRAQQ-RTBURBONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 355.46, ALogP 2.13, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCNCC1)Cc1ccc(F)c(F)c1
InChIKey: VFWDUNVGMXZVOJ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase IV
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 283.32, ALogP 0.66, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): Cl.NCCCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: CQPCEWVDZKQUOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.47, ALogP 2.65, HBA 9, HBD 2, PSA 129.16, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccnc3)cc2)CC1
InChIKey: QKNZEPNKRCJQJI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 533.48, ALogP 5.17, HBA 4, HBD 2, PSA 91.4, QED 0.46
Compound (SMILES): CCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: ZYMWGIPJDJBLDR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 507.47, ALogP 6.71, HBA 3, HBD 2, PSA 68.16, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCC4)CC3)cc2)c1
InChIKey: JLTYJPDCKDVYCX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.5, ALogP 7.24, HBA 3, HBD 2, PSA 68.16, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: WPRTUYQAOVQLSK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 530.59, ALogP 4.22, HBA 10, HBD 2, PSA 141.47, QED 0.27
Compound (SMILES): CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C=O)c3)cc2)CC1
InChIKey: VLFGKNPSRVKEEZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 496.44, ALogP 6.26, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: YWTHSNUPDVPAPM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 547.53, ALogP 7.63, HBA 3, HBD 2, PSA 68.16, QED 0.33
Compound (SMILES): CCCCCCCCn1cc2c(nc(NC(=O)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: BAQIQAPZJHPHBG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 478.6, ALogP 5.55, HBA 8, HBD 2, PSA 115.17, QED 0.29
Compound (SMILES): CCCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: BIMBTDFFXARQLX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.52, ALogP 7.49, HBA 3, HBD 2, PSA 68.16, QED 0.31
Compound (SMILES): CCC(C)N1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: QMHJPCALNRDHSD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.52, ALogP 7.49, HBA 3, HBD 2, PSA 68.16, QED 0.33
Compound (SMILES): CCCCCNC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: NFUZGLSSTVEACR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 368.4, ALogP 2.58, HBA 8, HBD 2, PSA 115.17, QED 0.51
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)CCCN)n3nc(-c4ccco4)nc23)n1.Cl
InChIKey: RRKRRBBZYCFHTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.46, ALogP 2.46, HBA 9, HBD 2, PSA 129.16, QED 0.47
Compound (SMILES): CCCCCCCCn1cc2c(nc(NC(=O)NCCCCC)n3nc(-c4ccco4)nc23)n1
InChIKey: MUMMFMNCMFSTKJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466.59, ALogP 5.41, HBA 8, HBD 2, PSA 115.17, QED 0.25
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)NC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: GBNHEFARCYMRAE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 410.48, ALogP 3.7, HBA 8, HBD 2, PSA 115.17, QED 0.52
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ITXJPDGGAJBZGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 460.45, ALogP 3.02, HBA 10, HBD 2, PSA 141.47, QED 0.37
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)CCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: KPOHELAVENUFLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 2488 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.57, ALogP 4.02, HBA 10, HBD 2, PSA 141.47, QED 0.33
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIKey: WRFHGDPIDHPWIQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration against endothelin receptor type A
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 592.76, ALogP 6.54, HBA 7, HBD 1, PSA 114.1, QED 0.26