lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3ccc(C(=O)O)n3Cc3ccccc32)c(Cl)c1
InChIKey: RLNGMJLEEPCPAQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.94, ALogP 5.75, HBA 4, HBD 2, PSA 91.64, QED 0.36
Compound (SMILES): CC1(C)OC(C(F)(F)F)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: NZOHVKQNZLFMHA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 350.32, ALogP 4.93, HBA 3, HBD 1, PSA 45.05, QED 0.74
Compound (SMILES): Fc1cc(F)cc(Cn2cccnc2=S)c1
InChIKey: RBQVMTHNEZEILC-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 238.26, ALogP 2.94, HBA 3, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): CC(=O)SC(C)C(=O)N1Cc2ccccc2CC1(C)C(=O)O
InChIKey: VMOXTPQKGHEVEK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.4, ALogP 2.08, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)N[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O)C(=O)O
InChIKey: ZUORWVPFHOJZOS-OPXWXIOSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1216.84
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(=O)NCCN3CCCCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LVGIARZZJHBXQJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 561, ALogP 7.01, HBA 4, HBD 3, PSA 82.7, QED 0.28
Compound (SMILES): CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: KFARXBFPTSEBNG-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 555.75, ALogP 2.57, HBA 7, HBD 4, PSA 155.8, QED 0.14
Compound (SMILES): Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1CC1
InChIKey: ATOAHNRJAXSBOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.4, ALogP 3.54, HBA 6, HBD 1, PSA 82.51, QED 0.6
Compound (SMILES): O=C(O)C=C1c2cc(F)ccc2-c2ccc(F)cc21
InChIKey: OUYVAIBSOWFOPO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.22, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2CCCN2C(=O)[C@@H](NCCc2ccccc2)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: JYDJBTOFJONBCV-ZNYCCUAHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 807.95, ALogP 0.34, HBA 9, HBD 9, PSA 247.94, QED 0.05
Compound (SMILES): COc1ccc([C@@H]2Cc3c(C(=O)OCc4ccccc4)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: MGDJOKNDZYQISS-LITSAYRRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.62, ALogP 4.22, HBA 7, HBD 0, PSA 85.38, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: IUYFIAVTVAOUMG-QWAKEFERSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Compound tested for inhibition of porcine calpain I
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.54, ALogP 2.61, HBA 4, HBD 2, PSA 92.34, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: KTCCOENVQCBRTM-UHFFFAOYSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Compound tested for inhibition of porcine Calpain 1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.47, ALogP 1.68, HBA 4, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2ccccc2C(=O)N(C)C)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: OTQKHUHBVWYPAO-DZOXELBZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 790.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: CDWXSPKJKIUEQF-WHXVUGRDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 731.81, ALogP -1.74, HBA 9, HBD 9, PSA 265.01, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: HNSWQKJBIUPCNT-UHFFFAOYSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Compound tested for inhibition of porcine Calpain 1
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.5, ALogP 2.07, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCSC2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: ROTHGUTUJGBIDO-UHFFFAOYSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Compound tested for inhibition of porcine Calpain 1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.54, ALogP 1.99, HBA 5, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): Fc1cc(F)cc(Cc2cccnc2S)c1
InChIKey: RUCRONFTFMVKGR-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 237.27, ALogP 3.24, HBA 2, HBD 1, PSA 12.89, QED 0.79
Compound (SMILES): CCCN(CCCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: FBLQUOKDTNPZPO-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.48, ALogP 1.06, HBA 5, HBD 3, PSA 121.96, QED 0.57
Compound (SMILES): CC(S)C(=O)N1C(C(=O)O)C(C)(C)SC1(C)C
InChIKey: UETZGWCYUYXDHY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 277.41, ALogP 1.85, HBA 4, HBD 2, PSA 57.61, QED 0.76
Compound (SMILES): C[C@@]12CCCC[C@]1(C)N(C(=O)[C@H]1Cc3ccccc3CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(NC(N)C=N)cc1)[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2
InChIKey: SCDVIEZBCXPKAU-JPRIPFPXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist effect against bradykinin B2 receptor was determined in rabbit jugular vein
Measurement: Kd = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 1351.6
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc(C(=O)NCC(C)C)c2)cc1
InChIKey: KGTPGPLDLZRZFG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.49, ALogP 5.93, HBA 5, HBD 3, PSA 101.58, QED 0.35
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1-c1ccccc12
InChIKey: SCDXMQOKVWBFBD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 250.26, ALogP 1.75, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): O=C(O)C1CC12c1ccccc1-c1ccccc12
InChIKey: JZFZATNRMFWPRN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 236.27, ALogP 3.06, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C(=O)C1C
InChIKey: VWBKJLQKQLIMEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.82, ALogP 3.61, HBA 4, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): CCOC(=O)c1cccc2c1C[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C
InChIKey: QNWJHYYUYDJIGX-XUZZJYLKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.55, ALogP 3.04, HBA 7, HBD 0, PSA 85.38, QED 0.55
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCC(=O)N(CC(N)=O)C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: WUHYTCANFXMBAF-HZYQDETISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1287.46
Compound (SMILES): CCCN1Cc2cccc3[nH]c(=O)n(c23)C(C(C)C)C1
InChIKey: DDHADWPWKRLLAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 273.38, ALogP 2.75, HBA 3, HBD 1, PSA 41.03, QED 0.93
Compound (SMILES): S=c1[nH]c2cccc3c2n1C(Cc1ccccc1)C(Cc1ccccc1)N(CC1CC1)C3
InChIKey: HKNUJIRUVQCBJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.63, ALogP 6.32, HBA 3, HBD 1, PSA 23.96, QED 0.36
Compound (SMILES): Sc1nc2ccccc2n1Cc1ccccc1
InChIKey: NPCKYDJGUXAGPP-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 240.33, ALogP 3.37, HBA 3, HBD 1, PSA 17.82, QED 0.68
Compound (SMILES): Fc1cc(F)cc(Cn2nnnc2S)c1
InChIKey: PDIWCPKMXOQPQE-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 228.23, ALogP 1.29, HBA 5, HBD 1, PSA 43.6, QED 0.79
Compound (SMILES): CSCC[C@H](N)C(=O)N(O)CC(=O)NCCc1ccccn1
InChIKey: FGVFHZLHACUNPF-LBPRGKRZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against Methionine aminopeptidase 1
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 326.42, ALogP 0.04, HBA 6, HBD 3, PSA 108.55, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2ccccc2C(N)=O)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: IUXHHHWNSDPWSF-HLEAQAMMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 762.64
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2-c2ccccc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: DFESQQKTONHBQP-YLPAAJJISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 796.7
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: NIIUVDFIMVKSQT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 608.41, ALogP 5.36, HBA 6, HBD 3, PSA 104.82, QED 0.32
Compound (SMILES): O=C(NCC1CCc2n[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIKey: XZSAVYJAPIZAPG-VNCAGCHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.75, ALogP 3.08, HBA 5, HBD 3, PSA 124.26, QED 0.42
Compound (SMILES): CN(C(=O)c1cc(=O)c2ccccc2o1)c1ccccc1
InChIKey: HKMBAGTVAQJNDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 3.07, HBA 3, HBD 0, PSA 50.52, QED 0.72
Compound (SMILES): Cc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1
InChIKey: RBNMMKYVQJOBKR-WEVVVXLNSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards retinoic acid receptor beta was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.49, ALogP 6.26, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: PGOLJNQIMGAPBE-AATRIKPKSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor beta
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.49, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: PRABHQLYITZBKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.35, ALogP 5.19, HBA 6, HBD 1, PSA 93.3, QED 0.41
Compound (SMILES): N=C(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: FUJADOKGIBRWHZ-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory effect of compound was measured in bovine trypsin
Measurement: Ki = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.62, ALogP 3.42, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: OTUOIHJJRAPDOB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: ZUTYPECGIONURA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)C1CCC(O)CC1
InChIKey: HIYKPJVEMCGNEK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 303.39, ALogP 2.69, HBA 5, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3c[nH]c4cccc2c34)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: XKAHJYAAQXISCB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity of the human V2 receptor was assessed by the accumulation of cAMP in transfected HEK293 cells.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 506.01, ALogP 7.33, HBA 2, HBD 2, PSA 65.2, QED 0.27
Compound (SMILES): O=C(O)C[C@@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1
InChIKey: FTNVZLUVDQBQQM-AIBWNMTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-1-adrenergic receptor
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.58, ALogP 2.28, HBA 8, HBD 4, PSA 111.13, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CC(CNCC1CN(CCNS(=O)(=O)c3cccc4ccccc34)C1)CCC2
InChIKey: JDKBURQCHYJSJP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 507.7, ALogP 3.84, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)c1
InChIKey: DLMMAXIRKZBLPE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to PDE5 (unknown origin) assessed as inhibition constant
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 477.52, ALogP 5.53, HBA 5, HBD 2, PSA 93.72, QED 0.33
Compound (SMILES): CN(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: XMOCVPSWQDPRQG-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 546.12, ALogP 3.5, HBA 5, HBD 2, PSA 67.92, QED 0.48
Compound (SMILES): COC1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1
InChIKey: HXMQMQOHCDLYKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane was determined
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.41, ALogP 3.35, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCc1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: ZLXNNXGRPXLRSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.31, ALogP 4.18, HBA 4, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1[N+](=O)[O-]
InChIKey: PCVCLOUEFLONHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.35, ALogP 5.19, HBA 6, HBD 1, PSA 93.3, QED 0.41
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1I
InChIKey: HIHGKITYYVMJEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 555.25, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCCC3)cc2)cc1
InChIKey: ZECXCOPYERGQMQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 560.83, ALogP 6.9, HBA 2, HBD 0, PSA 14.24, QED 0.21
Compound (SMILES): NCCNC(=O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: SQJGLFGFFDSEPY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 1.53, HBA 5, HBD 2, PSA 97.97, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: DJAYOTFCMKFULR-UNMCSNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.67, ALogP 4.33, HBA 6, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): NCCNC(=O)c1c2c(c3c(O)c4ccccc4c4ncnc1c34)=N[C@H]1CCCC[C@H]1N2
InChIKey: WDYQSAPKHJAPBL-LSDHHAIUSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 428.5, ALogP 2.41, HBA 7, HBD 4, PSA 125.52, QED 0.29
Compound (SMILES): NCCNC(=O)c1c2c(c3c(O)c4ccccc4c4ncnc1c34)=N[C@@H]1CCCC[C@H]1N2
InChIKey: WDYQSAPKHJAPBL-HUUCEWRRSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.5, ALogP 2.41, HBA 7, HBD 4, PSA 125.52, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: BTBRIBNOCKJURD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 508.25, ALogP 5.3, HBA 4, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): Cc1nccn1Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: XLQVBCBFSNNDIK-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 597.16, ALogP 3.98, HBA 6, HBD 2, PSA 82.5, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2ccnc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BVTKLQRLIKZFNA-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (MC3R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 583.14, ALogP 3.68, HBA 6, HBD 2, PSA 82.5, QED 0.33
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IRZVHDLBAYNPCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C(c1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1)N1CCc2ccccc21
InChIKey: PDBBHWHTQRCWFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was measured in vivo for its binding affinity at Dopamine receptor D2 using [3H]spiperone as radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.52, ALogP 4.93, HBA 2, HBD 1, PSA 39.34, QED 0.52
Compound (SMILES): NCCNC(=O)c1c2c(c3c(O)c4ccccc4c4ncnc1c34)=NCCN2
InChIKey: VXGJDYBLBWXYBM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.4, ALogP 1.09, HBA 7, HBD 4, PSA 125.52, QED 0.31
Compound (SMILES): Cc1c(C(=O)Nn2cccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: MPMYGOPKSVDYCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 490.19, ALogP 6.1, HBA 4, HBD 1, PSA 51.85, QED 0.38
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3
InChIKey: RFRAMVDLVRFQPK-ICSRJNTNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.55, ALogP 4.15, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3
InChIKey: RGBZBUUBQUSTAD-ICSRJNTNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.56, ALogP 4.02, HBA 5, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): O=C(O)COc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: JZAHMVTXFHMSNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane was determined
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 355.38, ALogP 2.92, HBA 6, HBD 2, PSA 101.41, QED 0.7
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: SOBBJOLUFXBEDA-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 600.21, ALogP 4.42, HBA 5, HBD 2, PSA 67.92, QED 0.4
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JOOPNFJVFRUCMV-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 586.18, ALogP 4.03, HBA 5, HBD 2, PSA 67.92, QED 0.42
Compound (SMILES): O=CNc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: JPHKDUYQNMPCRA-UNMCSNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 453.58, ALogP 4.53, HBA 5, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CNc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: OZTVZSHZOQCELD-UNMCSNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.61, ALogP 4.87, HBA 5, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)c1c2c(c3c(O)c4ccccc4c4ncnc1c34)=N[C@H]1CCCC[C@@H]1N2
InChIKey: WZNQIZZZHGHTTJ-YRXWBPOGSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 482.59, ALogP 3.72, HBA 7, HBD 4, PSA 125.52, QED 0.25
Compound (SMILES): Cn1ccnc1Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: RWTMNYHSAGVTRQ-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 597.16, ALogP 3.75, HBA 6, HBD 2, PSA 82.5, QED 0.32
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#Cc2ccccc2)C#Cc2ccccc2)CC1
InChIKey: DVRQBYGOXHPKHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity on High Affinity Site of Dopamine receptor D2S
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 395.59, ALogP 6.45, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#C[Si](C)(C)C)C#C[Si](C)(C)C)CC1
InChIKey: UKMLUIQURILEME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity on High Affinity Site of Dopamine receptor D2S
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.76
Compound (SMILES): CC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: FHQYCPGXTQGPMU-GMAHTHKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 467.61, ALogP 4.92, HBA 5, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: YRJUBNPQVCFUBR-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.65, ALogP 4.28, HBA 2, HBD 0, PSA 14.24, QED 0.35
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: OUUMPVSFLSOGJZ-MXVIHJGJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 365.52, ALogP 3.66, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): c1ccc(CCN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DIJPZEMOTICHOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 399.58, ALogP 6.14, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): C#CC(C#C)=C1CCC(N(CCC)CCC)CC1
InChIKey: CFCGTXOJJUJIIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity on High Affinity Site of Dopamine receptor D2S
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 243.39, ALogP 3.61, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SDEMLBRQGBKSTH-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 537.69, ALogP 3.79, HBA 6, HBD 3, PSA 114.87, QED 0.29
Compound (SMILES): CCCN(CCC)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: QQFDMLZEFWKHHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was tested on High Affinity Site of Dopamine receptor D2S
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 281.44, ALogP 4.64, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(N)cc1
InChIKey: KOGNIUYGXIIRNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 444.37, ALogP 4.87, HBA 5, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIKey: DBPFEQBWBBWGBL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 from human corpus cavernosum
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 474.56, ALogP 5.72, HBA 5, HBD 1, PSA 63.27, QED 0.36
Compound (SMILES): CCOC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: KALVMJJXXTWNQX-GMAHTHKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.64, ALogP 5.53, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc2c(c1)N1CCNCC1CC2
InChIKey: SLJVNPOUWPQHPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Intrinsic affinity towards serotonin receptor from rat frontal cortex by displacement of [3H]spiperone.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 256.27, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): Brc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(Br)cc2)cc1
InChIKey: YOYPNARDKFMVGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 571.4, ALogP 8.05, HBA 2, HBD 0, PSA 12.47, QED 0.24
Compound (SMILES): CCCCC(C)(C)CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: JWEKMVPNQIFETE-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 593.79, ALogP 5.21, HBA 6, HBD 3, PSA 114.87, QED 0.21
Compound (SMILES): CCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: WYESQGRQMVSACX-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 531.1, ALogP 3.99, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(=O)c2ccccc2o1
InChIKey: CJVFJZNWXDFXHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.97, HBA 4, HBD 0, PSA 56.51, QED 0.72
Compound (SMILES): c1ccc2c(c1)-c1cccc3cccc-2c13
InChIKey: GVEPBJHOBDJJJI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.26, ALogP 4.49, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Oc2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: DZKFKZCCUIAMEG-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 595.14, ALogP 5.22, HBA 5, HBD 2, PSA 73.91, QED 0.29
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: WROAGIKDBNSCJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 245-370
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: RXXQRMSOXJMVBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 198-382
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: ZYQMTELMKXLVHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 180-345
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC[C@H]2CC[C@H](Nc3ncccn3)CC2)CC1
InChIKey: HWSOAPGUROKPOX-MXVIHJGJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.55, ALogP 3.67, HBA 6, HBD 1, PSA 53.52, QED 0.77
Compound (SMILES): O=c1c(O)c(-c2ccc(I)cc2)oc2cc(O)cc(O)c12
InChIKey: JZGNQOUGTXYCBJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Binding affinity to nucleotide-binding domain (NBD2) of P-Glycoprotein
Measurement: Kd = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 396.14, ALogP 3.18, HBA 5, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): CCCCCCCCc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIKey: JPOZQKWYEWWEKX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.46, ALogP 5.48, HBA 5, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): CN(c1ncccn1)[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: PIXTXCJJBIOUSC-MEMLXQNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.55, ALogP 3.68, HBA 5, HBD 0, PSA 35.5, QED 0.76
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncnc5ccccc45)CC3)CC2)cc1
InChIKey: IVCDUDHUOFADMA-HZCBDIJESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 415.59, ALogP 4.81, HBA 5, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCC3
InChIKey: HHUBBKQNDFELCT-IFMALSPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.51, ALogP 4, HBA 4, HBD 1, PSA 49.57, QED 0.62
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCC3
InChIKey: MADYDKSIUUGPRY-IFMALSPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.52, ALogP 3.86, HBA 4, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3
InChIKey: HHUBBKQNDFELCT-UNMCSNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 393.51, ALogP 4, HBA 4, HBD 1, PSA 49.57, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)c1
InChIKey: CHELUMIQBPPRGN-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.52, ALogP 4.68, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: KFWGIYRNIFINTL-MXVIHJGJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 395.55, ALogP 3.67, HBA 6, HBD 1, PSA 53.52, QED 0.77
Compound (SMILES): Clc1cccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)c1Cl
InChIKey: FOQMHNUCQRZHMO-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.42, ALogP 4.97, HBA 5, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OWMCDZATZMOWJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 8-18
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 416.45, ALogP 4.1, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: LFIPIWLAZKCZFG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58,261 from human Adenosine A2A receptor expressed in HEK293 cells; range 543-820
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 446.43, ALogP 3.52, HBA 10, HBD 2, PSA 133.63, QED 0.42
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3
InChIKey: MADYDKSIUUGPRY-UNMCSNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 375.52, ALogP 3.86, HBA 4, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: NYDZDBFAMUDWJX-FPOVZHCZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 442.03, ALogP 5.06, HBA 5, HBD 1, PSA 49.57, QED 0.52
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3)c1ccc(F)cc1
InChIKey: GHABYTRYIMZJAW-SFTDATJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 410.56, ALogP 4.96, HBA 4, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): Nc1cc(O)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: NKBKVACKOFITSD-FPOVZHCZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.58, ALogP 4.11, HBA 6, HBD 2, PSA 69.8, QED 0.56
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCO3
InChIKey: LCGBVEYGRZPQEM-UYAOXDASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.49, ALogP 3.3, HBA 5, HBD 1, PSA 58.8, QED 0.64
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3
InChIKey: LEDYBEGWCAWDCY-ICSRJNTNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 395.48, ALogP 3.44, HBA 5, HBD 1, PSA 58.8, QED 0.62
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3
InChIKey: LCGBVEYGRZPQEM-ICSRJNTNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.49, ALogP 3.3, HBA 5, HBD 1, PSA 58.8, QED 0.64