lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: HZFTWHZKERFIPD-YETVUXLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional biological activity for mu opioid receptor was determined in vitro, on guinea pig ileum (GPI).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1ccc2c(c1)N(CC(=O)N[C@H]1CCCN(C(=N)N)C1O)C(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIKey: CZMNWDRTMORPCH-JKWHCSCVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibition of cleavage of the chromogenic substrate by human enzyme trypsin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)c1cccs1
InChIKey: YHFDLIAMXJUKHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 521.73, ALogP 6.19, HBA 5, HBD 1, PSA 63.24, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1cccs1
InChIKey: RODREHKJZDRDIM-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity at human Prostanoid EP3 receptor.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.36, ALogP 5.24, HBA 4, HBD 1, PSA 63.24, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)COC(=O)N3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: WIUSLLLTFQPYHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 628.79, ALogP 6.03, HBA 7, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1O
InChIKey: WKEDVNSFRWHDNR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 213.24, ALogP 2.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1-c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1cccs1
InChIKey: WANMPAQUWIFOAZ-BYGJEXMUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 557.1, ALogP 7.31, HBA 5, HBD 1, PSA 76.13, QED 0.21
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: UUCLSDHQYDLBNN-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 307.44, ALogP 3.39, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCN2C(=O)OCc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIKey: JDZYVIOTRKFEGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 523.65, ALogP 4.53, HBA 6, HBD 0, PSA 62.32, QED 0.34
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccs2)cc1
InChIKey: ONISZXSDXWTXDP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 640.71, ALogP 6.29, HBA 8, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: QBKUPBPJZQRXGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 630.83, ALogP 5.95, HBA 8, HBD 0, PSA 58.02, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: COOVPPBNHHFYDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 602.78, ALogP 5.17, HBA 8, HBD 0, PSA 58.02, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: GSBVMQHIHUNHCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.58, ALogP 3.26, HBA 6, HBD 1, PSA 97.38, QED 0.6
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(CSCCc2ccccc2)c1)NS(=O)(=O)c1cccs1
InChIKey: WRTHARKMYHJTNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): O=C(CCc1ccccc1-c1ccccc1CSCCc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: XNLHIHZVDIHXJA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): O=C(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIKey: PAEDJFLSWUTAFB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.73, ALogP 6.33, HBA 5, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): COc1ccc2cc(CCC(C)=O)ccc2c1
InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.29, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(C)C1
InChIKey: JLICHNCFTLFZJN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Oc1c(I)cc(I)c2cccnc12
InChIKey: UXZFQZANDVDGMM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.95, ALogP 3.15, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
InChIKey: BJOKIOHBLROPGB-JQOLTRQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional biological activity for mu opioid receptor was determined in vitro, on guinea pig ileum (GPI).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 720.83, ALogP -2.11, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1
InChIKey: LCZZWLIDINBPRC-FQEVSTJZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: MAEIEVLCKWDQJH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.42, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.62
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
InChIKey: ZJJXGWJIGJFDTL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.55, ALogP 2.08, HBA 6, HBD 3, PSA 130.15, QED 0.6
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CCc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: GXAPLVSEUWKRRY-QTINZFDFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human enzyme trypsin
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 528.64, ALogP 0.25, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: QRQVFZNLSJYBMO-JKWHCSCVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibition of cleavage of the chromogenic substrate by human enzyme trypsin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.66, ALogP 0.26, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
InChIKey: SAPNXPWPAUFAJU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.97, ALogP 5.78, HBA 3, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CSc1cccc(-c2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: SEFQFOATCPAKJW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.58, ALogP 4.57, HBA 5, HBD 1, PSA 63.24, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)NCc1ccccc1)CC(=O)NO
InChIKey: ALDQBTGTDJBFBQ-RTWAWAEBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 (potent inhibitor)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 468.55, ALogP 1.46, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIKey: LRZYXWIVLLNUPK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 415.55, ALogP 4.86, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: MGRJGBMUVSCADJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 366.48, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
InChIKey: HOUSDILKOJMENG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 4.21, HBA 5, HBD 4, PSA 118.95, QED 0.42
Compound (SMILES): CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZEXLJFNSKAHNFH-SYKYGTKKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RKLMJYJBGYXOFV-ZBBOUCKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for inhibition of [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)C(NS(=O)(=O)Cc3ccccc3)Cc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: WJZPEXRWYUCJNG-SEXYMNOQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human enzyme trypsin
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 514.61, ALogP -0.14, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: LZVZRPUWGPOYBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.8, ALogP 5.56, HBA 8, HBD 0, PSA 58.02, QED 0.21
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCN(c5cccc(C(F)(F)F)c5)CC4)ccc32)CC1
InChIKey: QUYWOUGBIFGWJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 668.8, ALogP 6.96, HBA 7, HBD 0, PSA 48.79, QED 0.1
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO
InChIKey: IYJLBIPCLHKYKU-YADHBBJMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 455.56, ALogP 2.36, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): Fc1ccc([C@H]2CC3CCC(N3)[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-BEVRRMAYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO
InChIKey: ABOVSYRJLZIGMD-CTNGQTDRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (HNC), MMP-8
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 441.53, ALogP 2.22, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CC(C)C(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: CCCNLSVRJPFWGZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.71, ALogP 6.26, HBA 6, HBD 1, PSA 81.7, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: IVSRQATZVDQHTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 692.85, ALogP 7.62, HBA 7, HBD 0, PSA 54.09, QED 0.13
Compound (SMILES): Cc1ncsc1CCCl
InChIKey: PCLITLDOTJTVDJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 161.66, ALogP 2.23, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CN(C)CCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: GOHPIKDATUAMSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was tested for its agonist activity against M3-acetylcholine receptor of guinea pig ileum.
Measurement: Kd = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 283.3, ALogP 3.2, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ALLCKKBLFVTNDT-CUUBPCRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional biological activity for mu opioid receptor was determined in vitro, on guinea pig ileum (GPI).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 706.8, ALogP -2.5, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1
InChIKey: KQXKVJAGOJTNJS-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.44, ALogP 3.47, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCCCCCCCC/C=C/CC1CC(=O)OC1=O
InChIKey: UYCICMIUKYEYEU-ZHACJKMWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.38, ALogP 4.16, HBA 3, HBD 0, PSA 43.37, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)COC(=O)N3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: KJJPRLXHLHFGRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 706.88, ALogP 8.17, HBA 6, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1
InChIKey: WOHUDPBPWKPSAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 708.92, ALogP 8.09, HBA 7, HBD 0, PSA 40.95, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: SMKCWLRQAIMCBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 614.76, ALogP 5.48, HBA 8, HBD 0, PSA 71.16, QED 0.15
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-NJHUKAMJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CN(C)CCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: VLYOQBNASITWKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was tested for its agonist activity against M3-acetylcholine receptor of guinea pig ileum.
Measurement: Kd = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 294.2, ALogP 2.94, HBA 2, HBD 1, PSA 31.92, QED 0.94
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCOCC4)ccc32)CC1
InChIKey: NSPAPURIGJZYJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat striatum using [3H]raclopride
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 525.69, ALogP 4.45, HBA 7, HBD 0, PSA 54.78, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCCO)n1
InChIKey: TVNZRDDQMBWCDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn protein kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.97, ALogP 4.76, HBA 8, HBD 4, PSA 112.06, QED 0.31
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2n1
InChIKey: MLKVGBZASWPPOU-RMKNXTFCSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.81, ALogP 4.43, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)c1ccc3ccccc3c1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: WWIMZENQUQRJPI-ZKCYSUMQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibition of cleavage of the chromogenic substrate by human enzyme trypsin
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 594.69, ALogP 1.27, HBA 7, HBD 5, PSA 178.15, QED 0.2
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
InChIKey: FUBVWMNBEHXPSU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 4.11, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCC2CCCO2)n1
InChIKey: QONHZAOUSLDLOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn protein kinase
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.04, ALogP 5.94, HBA 8, HBD 3, PSA 101.06, QED 0.28
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)NCCc1ccccc1)CC(=O)NO
InChIKey: WSGLDBYEABEDRD-YADHBBJMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 (potent inhibitor)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 482.58, ALogP 1.5, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: ANQYNAQJOLRLIT-JKWHCSCVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human enzyme trypsin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 564.71, ALogP 0.64, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
InChIKey: IPOBOOXFSRWSHL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.36, ALogP 2.99, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1cccs1
InChIKey: IHDDFUGREPFYGD-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 559.11, ALogP 7.22, HBA 5, HBD 1, PSA 76.13, QED 0.22
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CCC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: MBDRVYQWSDVANF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity at human Prostanoid EP4 receptor.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.69, ALogP 6.01, HBA 6, HBD 1, PSA 81.7, QED 0.22
Compound (SMILES): C1=C(c2ccccc2)CC[C@H](CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: WKRNNVUISXJKDT-MEMLXQNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity towards human recombinant Dopamine receptor D3 receptor expressed in CHO-K1 cells was determined using [3H]spiperone as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.56, ALogP 5.05, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
InChIKey: HHGLCIVVJISXCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 346.47, ALogP 4.74, HBA 5, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: QIALRBLEEWJACW-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1
InChIKey: KJTYQAYFNWYLFE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 (unknown origin) by thallium flux assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.34, ALogP 3.82, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-BNSUEQOYSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)c1cccnc1
InChIKey: HTGZMQHTNOCVLZ-AATRIKPKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor using [125 I]-SCH23982 as radioligand in competitive binding assay
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.39, ALogP 3.15, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIKey: NNJPGOLRFBJNIW-HNNXBMFYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 371.43, ALogP 2.95, HBA 6, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2o1
InChIKey: RVMGXWBCQGAWBR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): NC[C@@H]1OC(CCc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KIARRRIAGXQGBT-RUINGEJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.67, HBA 4, HBD 3, PSA 75.71, QED 0.76
Compound (SMILES): O=Cc1coc2c(ccc3ccccc32)c1=O
InChIKey: LUDVGHLENACNLV-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9010 nM (pChEMBL 5.045000076293945)
Descriptors: MW 224.22, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): NC[C@@H]1OC(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-UAKDSABFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): NC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: BOKASTZDGGZFET-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)(C)C1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: OOZQGBSETLAPCT-PXYINDEMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 2.08, HBA 4, HBD 3, PSA 75.71, QED 0.67
Compound (SMILES): NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMYOZLZPKMGKTP-ZBBOUCKSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): CCCCCCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: HMYHFTUKXYGDQG-MHTVFEQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 279.38, ALogP 3.01, HBA 4, HBD 3, PSA 75.71, QED 0.55
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: DRUGMATRIX: HMG-CoA Reductase enzyme inhibition (substrate: [14C]HMG-CoA)
Measurement: IC50 = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: STODEQQYGGTXOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta assessed as reduction of angiotensin 2-induced contractile response
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 431.54, ALogP 4.08, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): COc1cc2cc(C(=O)CC(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: UCIMYDLZXBQNQY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.61, ALogP 4.91, HBA 5, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIKey: UEQYRLJGCMWLDP-JYRVWZFOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 289.26, ALogP 2.23, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-GJZGRUSLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(N3)[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-FTJRRQOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCCc3ccccc3C2=O)CC1
InChIKey: KBEZSZDCVSAXFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-spiperone 23390 binding to dopamine receptor D2 rat striatal membrane
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 393.5, ALogP 4.95, HBA 3, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-ZBFHGGJFSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as reduction in ASP+ substrate uptake by microplate reader based analysis
Measurement: IC50 = 88760 nM (pChEMBL 4.050000190734863)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): NC[C@@H]1OC(c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-LOACHALJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccccc3C2=O)CC1
InChIKey: CWYWUEUVHLRQJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-spiperone 23390 binding to dopamine receptor D2 rat striatal membrane
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 379.48, ALogP 4.56, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
InChIKey: HXLAFSUPPDYFEO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.44, ALogP 2.58, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-KVTDHHQDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant against Alpha-Fucosidase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
InChIKey: YKGYIDJEEQRWQH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 1.81, HBA 5, HBD 3, PSA 114.5, QED 0.21
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-PJNXIOHISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Compound was evaluated for the binding affinity to Endothelin A receptor in the porcine aortic smooth muscle
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): NCC1c2ccccc2Cc2cc(Br)ccc21
InChIKey: LVTUDYZTQRSARZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.19, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3ccccc3C2=O)CC1
InChIKey: AVNSTIVMFUJDDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1
InChIKey: OWXLOVODAGXFLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-spiperone 23390 binding to dopamine receptor D2 rat striatal membrane
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 383.44, ALogP 4.3, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VYOCYWDJTQRZLC-KCDKBNATSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Binding affinity against alpha-L-fucosidase in bovine kidney was determined
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): OCC1NC(CO)[C@@H](O)C(O)C1O
InChIKey: CLVUFWXGNIFGNC-BQHSNLCNSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibitory activity measured against alpha-galactosidase of coffee bean by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CCCCCCc1ccc2c(c1)Cc1ccccc1C2CN
InChIKey: WJPJNUGOFZCYAX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxitine from SERT
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 293.45, ALogP 4.8, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): NC[C@@H]1OC(COc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KOHDNXKBNHHXKQ-INSVYWFGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.34, ALogP 2.12, HBA 5, HBD 3, PSA 84.94, QED 0.75
Compound (SMILES): CC(/C=C/c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O
InChIKey: UAIYNMRLUHHRMF-AATRIKPKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 316.33, ALogP 3.79, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): C=CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: NOOMHYKWRAKBNS-ZVAWYAOSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity towards beta-1 adrenergic receptor using [3H]iodocyanopindolol as radioligand in competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 3.44, HBA 4, HBD 3, PSA 61.72, QED 0.44
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2)n1
InChIKey: BTEINZDTJWUOFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity of compound to human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.54, ALogP 4.24, HBA 5, HBD 1, PSA 58.28, QED 0.53
Compound (SMILES): NC(=O)N1c2ccccc2CC(=O)c2ccccc21
InChIKey: CTRLABGOLIVAIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 2.64, HBA 2, HBD 1, PSA 63.4, QED 0.78
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.53, ALogP 4.16, HBA 5, HBD 2, PSA 112.07, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
InChIKey: PJWPNDMDCLXCOM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.48, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): N=C(N)NCCCNC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1
InChIKey: NBHMYLMOACSAPG-SFHVURJKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor, expressed as negative log of the Ki value
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.54, ALogP 0.34, HBA 4, HBD 7, PSA 167.43, QED 0.15
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: YHXISWVBGDMDLQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.74, ALogP 1.4, HBA 3, HBD 1, PSA 41.57, QED 0.9